MMsINC Database Search


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MMsINC code: MMs01228045

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(NCc1ccccc1)c1cccnc1

InChI:

InChI=1/C13H12N2O/c16-13(12-7-4-8-14-10-12)15-9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6413 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.04077	SlogP: 2.278	Reactive groups: 0

Topological Properties
Globularity: 0.0765462	Sterimol/B1: 2.89221	Sterimol/B2: 3.61706	Sterimol/B3: 3.62017
Sterimol/B4: 4.98685	Sterimol/L: 14.3896

Surface and Volume Properties
Accessible surface: 444.502	Positive charged surface: 277.536	Negative charged surface: 166.967	Volume: 213.625
Hydrophobic surface: 381.597	Hydrophilic surface: 62.905

Pharmacophoric Properties
Hydrogen bond donors: 1	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.