α5IA   Click here for help

GtoPdb Ligand ID: 4095

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 109.05
Molecular weight 362.12
XLogP 4.34
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cn1nnc(c1)COc1nn2c(nnc2c2c1cccc2)c1noc(c1)C
Isomeric SMILES Cn1nnc(c1)COc1nn2c(nnc2c2c1cccc2)c1noc(c1)C
InChI InChI=1S/C17H14N8O2/c1-10-7-14(22-27-10)16-20-19-15-12-5-3-4-6-13(12)17(21-25(15)16)26-9-11-8-24(2)23-18-11/h3-8H,9H2,1-2H3
InChI Key NZMJFRXKGUCYNP-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel