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MMsINC code: MMs00630734

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C#N)c1ccc(cc1C)C

InChI:

InChI=1/C16H14N2O/c1-11-3-8-15(12(2)9-11)16(19)18-14-6-4-13(10-17)5-7-14/h3-9H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2006 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.65364	SlogP: 3.42742	Reactive groups: 0

Topological Properties
Globularity: 0.022033	Sterimol/B1: 2.67215	Sterimol/B2: 2.74478	Sterimol/B3: 3.25308
Sterimol/B4: 5.23801	Sterimol/L: 17.1216

Surface and Volume Properties
Accessible surface: 494.364	Positive charged surface: 277.136	Negative charged surface: 217.227	Volume: 254.5
Hydrophobic surface: 391.989	Hydrophilic surface: 102.375

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.