MMsINC Database Search


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MMsINC code: MMs00589680

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

Oc1n(nc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C15H12N2O/c18-15-11-14(12-7-3-1-4-8-12)16-17(15)13-9-5-2-6-10-13/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2349 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.88328	SlogP: 3.2449	Reactive groups: 0

Topological Properties
Globularity: 0.0194912	Sterimol/B1: 2.61231	Sterimol/B2: 2.77964	Sterimol/B3: 3.47162
Sterimol/B4: 5.36041	Sterimol/L: 15.221

Surface and Volume Properties
Accessible surface: 470.605	Positive charged surface: 242.488	Negative charged surface: 228.117	Volume: 234.625
Hydrophobic surface: 411.853	Hydrophilic surface: 58.752

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.