MMsINC Database Search


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MMsINC code: MMs02142331

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

Oc1ccc(\N=C\c2ccccc2)cc1

InChI:

InChI=1/C13H11NO/c15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-10,15H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2589 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.94767	SlogP: 3.1428	Reactive groups: 0

Topological Properties
Globularity: 0.0239989	Sterimol/B1: 2.53614	Sterimol/B2: 2.75067	Sterimol/B3: 3.4507
Sterimol/B4: 3.87128	Sterimol/L: 14.7855

Surface and Volume Properties
Accessible surface: 431.816	Positive charged surface: 246.896	Negative charged surface: 184.92	Volume: 203.625
Hydrophobic surface: 363.818	Hydrophilic surface: 67.998

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.