MMsINC Database Search


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

MMsINC code: MMs00006755

Type: Neutral
Formula: C₆H₅Cl₂N

SMILES:

Clc1ncc(cc1)CCl

InChI:

InChI=1/C6H5Cl2N/c7-3-5-1-2-6(8)9-4-5/h1-2,4H,3H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.3105 kcal/mol

Physical Properties
Molecular Weight: 162.019 g/mol	logS: -1.91113	SlogP: 2.7402	Reactive groups: 1

Topological Properties
Globularity: 0.0622242	Sterimol/B1: 2.12284	Sterimol/B2: 2.48136	Sterimol/B3: 3.62765
Sterimol/B4: 4.73112	Sterimol/L: 10.6598

Surface and Volume Properties
Accessible surface: 317.942	Positive charged surface: 129.302	Negative charged surface: 188.64	Volume: 134.125
Hydrophobic surface: 215.647	Hydrophilic surface: 102.295

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.