MMsINC Database Search


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MMsINC code: MMs00461156

Type: Neutral
Formula: C₁₃H₉N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(c1)C=CC=N2

InChI:

InChI=1/C13H9N3O2/c1-4-14-13-15-10(7-16(13)5-1)9-2-3-11-12(6-9)18-8-17-11/h1-7H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7179 kcal/mol

Physical Properties
Molecular Weight: 239.234 g/mol	logS: -3.41338	SlogP: 2.4654	Reactive groups: 0

Topological Properties
Globularity: 0.00523203	Sterimol/B1: 2.33459	Sterimol/B2: 2.65617	Sterimol/B3: 3.71933
Sterimol/B4: 4.13073	Sterimol/L: 15.2256

Surface and Volume Properties
Accessible surface: 441.499	Positive charged surface: 269.703	Negative charged surface: 171.797	Volume: 214.25
Hydrophobic surface: 296.96	Hydrophilic surface: 144.539

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.