MMsINC Database Search


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MMsINC code: MMs01074994

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

N(Cc1ccccc1)(Cc1ccccc1)C#N

InChI:

InChI=1/C15H14N2/c16-13-17(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9526 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.45756	SlogP: 3.70268	Reactive groups: 0

Topological Properties
Globularity: 0.0728231	Sterimol/B1: 3.03608	Sterimol/B2: 3.30726	Sterimol/B3: 3.80532
Sterimol/B4: 5.88199	Sterimol/L: 14.4272

Surface and Volume Properties
Accessible surface: 459.427	Positive charged surface: 245.946	Negative charged surface: 213.48	Volume: 236.375
Hydrophobic surface: 386.375	Hydrophilic surface: 73.052

Pharmacophoric Properties
Hydrogen bond donors: 0	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.