MMsINC Database Search


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MMsINC code: MMs01654757

Type: Neutral
Formula: C₁₆H₁₂ClN

SMILES:

Clc1c(nc2c(cccc2)c1C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0392 kcal/mol

Physical Properties
Molecular Weight: 253.732 g/mol	logS: -5.26336	SlogP: 4.86362	Reactive groups: 0

Topological Properties
Globularity: 0.0261532	Sterimol/B1: 2.25617	Sterimol/B2: 2.54437	Sterimol/B3: 3.01811
Sterimol/B4: 7.37153	Sterimol/L: 14.2065

Surface and Volume Properties
Accessible surface: 456.884	Positive charged surface: 229.066	Negative charged surface: 218.728	Volume: 242.5
Hydrophobic surface: 438.431	Hydrophilic surface: 18.453

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.