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MMsINC code: MMs00488777

Type: Tautomer
Formula: C₁₃H₁₂N₂O

SMILES:

O(C)c1ccc(\N=C/c2ccncc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.011 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.10186	SlogP: 2.8408	Reactive groups: 0

Topological Properties
Globularity: 0.151917	Sterimol/B1: 2.78597	Sterimol/B2: 3.07915	Sterimol/B3: 3.82592
Sterimol/B4: 5.62718	Sterimol/L: 12.2205

Surface and Volume Properties
Accessible surface: 415.053	Positive charged surface: 307.808	Negative charged surface: 107.245	Volume: 213.25
Hydrophobic surface: 352.258	Hydrophilic surface: 62.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs00488776
CHEMBLOCK-ZINC00050449