MMsINC Database Search


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MMsINC code: MMs02304893

Type: Neutral
Formula: C₁₅H₁₄N₂

SMILES:

N(CCC#N)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1814 kcal/mol

Physical Properties
Molecular Weight: 222.291 g/mol	logS: -3.86701	SlogP: 3.67918	Reactive groups: 0

Topological Properties
Globularity: 0.00683463	Sterimol/B1: 2.37462	Sterimol/B2: 2.37576	Sterimol/B3: 3.57291
Sterimol/B4: 4.61386	Sterimol/L: 16.8048

Surface and Volume Properties
Accessible surface: 476.523	Positive charged surface: 257.528	Negative charged surface: 207.924	Volume: 238
Hydrophobic surface: 374.1	Hydrophilic surface: 102.423

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.