MMsINC Database Search


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MMsINC code: MMs02553885

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

[O-]\[N+](=C\c1c2c([nH]c1)cccc2)\c1ccccc1

InChI:

InChI=1/C15H12N2O/c18-17(13-6-2-1-3-7-13)11-12-10-16-15-9-5-4-8-14(12)15/h1-11,16H/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6659 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.93281	SlogP: 3.4288	Reactive groups: 0

Topological Properties
Globularity: 0.0227046	Sterimol/B1: 2.72735	Sterimol/B2: 2.78801	Sterimol/B3: 3.66015
Sterimol/B4: 4.943	Sterimol/L: 15.1113

Surface and Volume Properties
Accessible surface: 462.293	Positive charged surface: 233.386	Negative charged surface: 223.706	Volume: 232.75
Hydrophobic surface: 391.382	Hydrophilic surface: 70.911

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.