MMsINC Database Search


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MMsINC code: MMs00693031

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

Oc1c2nc(Nc3ccccc3)ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -3.54305	SlogP: 3.684	Reactive groups: 0

Topological Properties
Globularity: 0.0388996	Sterimol/B1: 2.82825	Sterimol/B2: 2.87426	Sterimol/B3: 3.24685
Sterimol/B4: 6.16362	Sterimol/L: 13.669

Surface and Volume Properties
Accessible surface: 446.506	Positive charged surface: 264.026	Negative charged surface: 177.754	Volume: 231.125
Hydrophobic surface: 371.89	Hydrophilic surface: 74.616

Pharmacophoric Properties
Hydrogen bond donors: 2	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.