MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00046834

Type: Neutral
Formula: C₁₆H₁₂ClN

SMILES:

Clc1nc2c(cc1-c1ccccc1)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1345 kcal/mol

Physical Properties
Molecular Weight: 253.732 g/mol	logS: -5.91927	SlogP: 4.86362	Reactive groups: 0

Topological Properties
Globularity: 0.0341664	Sterimol/B1: 2.48967	Sterimol/B2: 2.55857	Sterimol/B3: 3.18885
Sterimol/B4: 6.37648	Sterimol/L: 14.7835

Surface and Volume Properties
Accessible surface: 470.446	Positive charged surface: 227.553	Negative charged surface: 233.317	Volume: 244.125
Hydrophobic surface: 443.304	Hydrophilic surface: 27.142

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.