MMsINC Database Search


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MMsINC code: MMs02329557

Type: Neutral
Formula: C₁₆H₁₂N₂

SMILES:

N#CCc1ccc(cc1)-c1ccc(cc1)CC#N

InChI:

InChI=1/C16H12N2/c17-11-9-13-1-5-15(6-2-13)16-7-3-14(4-8-16)10-12-18/h1-8H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9792 kcal/mol

Physical Properties
Molecular Weight: 232.286 g/mol	logS: -4.63606	SlogP: 3.48571	Reactive groups: 0

Topological Properties
Globularity: 0.0388194	Sterimol/B1: 2.098	Sterimol/B2: 2.42776	Sterimol/B3: 4.40465
Sterimol/B4: 4.82724	Sterimol/L: 15.664

Surface and Volume Properties
Accessible surface: 481.604	Positive charged surface: 249.756	Negative charged surface: 220.776	Volume: 243.125
Hydrophobic surface: 326.217	Hydrophilic surface: 155.387

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.