MMsINC Database Search


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

MMsINC code: MMs00021866

Type: Neutral
Formula: C₈H₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1OCC#N

InChI:

InChI=1/C8H5Cl2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0531 kcal/mol

Physical Properties
Molecular Weight: 202.04 g/mol	logS: -3.28121	SlogP: 2.89578	Reactive groups: 0

Topological Properties
Globularity: 0.0158212	Sterimol/B1: 2.3746	Sterimol/B2: 2.37551	Sterimol/B3: 2.52687
Sterimol/B4: 6.39327	Sterimol/L: 13.0225

Surface and Volume Properties
Accessible surface: 373.727	Positive charged surface: 141.528	Negative charged surface: 232.199	Volume: 166.25
Hydrophobic surface: 277.18	Hydrophilic surface: 96.547

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.