MMsINC Database Search


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MMsINC code: MMs02680983

Type: Neutral
Formula: C₁₇H₁₂N₂O

SMILES:

O(c1nc2c(cc1C#N)cc(cc2)C)c1ccccc1

InChI:

InChI=1/C17H12N2O/c1-12-7-8-16-13(9-12)10-14(11-18)17(19-16)20-15-5-3-2-4-6-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3961 kcal/mol

Physical Properties
Molecular Weight: 260.296 g/mol	logS: -4.89224	SlogP: 4.2072	Reactive groups: 0

Topological Properties
Globularity: 0.0630353	Sterimol/B1: 3.16987	Sterimol/B2: 3.41717	Sterimol/B3: 3.7747
Sterimol/B4: 7.97092	Sterimol/L: 14.0503

Surface and Volume Properties
Accessible surface: 507.656	Positive charged surface: 274.965	Negative charged surface: 227.1	Volume: 258.5
Hydrophobic surface: 417.706	Hydrophilic surface: 89.95

Pharmacophoric Properties
Hydrogen bond donors: 0	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.