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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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0
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Rotatable bonds
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3
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Topological polar surface area
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69.63
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Molecular weight
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341.17
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XLogP
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5.37
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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Fc1ccc(cc1)c1noc(n1)C1CCn2c(C1)nnc2C(C)(C)C
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Isomeric SMILES
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Fc1ccc(cc1)c1noc(n1)[C@H]1CCn2c(C1)nnc2C(C)(C)C
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InChI
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InChI=1S/C18H20FN5O/c1-18(2,3)17-22-21-14-10-12(8-9-24(14)17)16-20-15(23-25-16)11-4-6-13(19)7-5-11/h4-7,12H,8-10H2,1-3H3/t12-/m0/s1
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InChI Key
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NPRJTKMKUYJGAL-LBPRGKRZSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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