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MMsINC code: MMs00494325

Type: Tautomer
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(C)c1ccc(\N=C/c2[nH]ccc2)cc1

InChI:

InChI=1/C13H12N2O/c1-10(16)11-4-6-12(7-5-11)15-9-13-3-2-8-14-13/h2-9,14H,1H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5617 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.21803	SlogP: 2.9679	Reactive groups: 0

Topological Properties
Globularity: 0.132567	Sterimol/B1: 3.14623	Sterimol/B2: 3.16663	Sterimol/B3: 3.77305
Sterimol/B4: 5.48095	Sterimol/L: 12.5342

Surface and Volume Properties
Accessible surface: 420.183	Positive charged surface: 242.378	Negative charged surface: 177.805	Volume: 213.5
Hydrophobic surface: 317.95	Hydrophilic surface: 102.233

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

search links for this molecule:

Parent related molecule:

MMs00494324
CHEMBLOCK-ZINC00077857