MMsINC Database Search


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MMsINC code: MMs02521643

Type: Neutral
Formula: C₁₄H₁₀N₂O

SMILES:

o1c(cnc1-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C14H10N2O/c1-2-5-11(6-3-1)13-10-16-14(17-13)12-7-4-8-15-9-12/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0432 kcal/mol

Physical Properties
Molecular Weight: 222.247 g/mol	logS: -4.02211	SlogP: 3.4036	Reactive groups: 0

Topological Properties
Globularity: 3.9169e-07	Sterimol/B1: 2.09954	Sterimol/B2: 2.10068	Sterimol/B3: 3.4913
Sterimol/B4: 4.85608	Sterimol/L: 15.2018

Surface and Volume Properties
Accessible surface: 441.111	Positive charged surface: 282.739	Negative charged surface: 158.373	Volume: 221.125
Hydrophobic surface: 400.361	Hydrophilic surface: 40.75

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.