MMsINC Database Search


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MMsINC code: MMs02698393

Type: Neutral
Formula: C₁₆H₁₂ClN

SMILES:

Clc1ccccc1/C(=C\c1cc(ccc1)C)/C#N

InChI:

InChI=1/C16H12ClN/c1-12-5-4-6-13(9-12)10-14(11-18)15-7-2-3-8-16(15)17/h2-10H,1H3/b14-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0296 kcal/mol

Physical Properties
Molecular Weight: 253.732 g/mol	logS: -5.22733	SlogP: 4.7126	Reactive groups: 0

Topological Properties
Globularity: 0.183567	Sterimol/B1: 3.88942	Sterimol/B2: 4.15733	Sterimol/B3: 4.20772
Sterimol/B4: 6.11351	Sterimol/L: 11.732

Surface and Volume Properties
Accessible surface: 466.894	Positive charged surface: 236.283	Negative charged surface: 230.611	Volume: 250.5
Hydrophobic surface: 395.166	Hydrophilic surface: 71.728

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.