MMsINC Database Search


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MMsINC code: MMs00023290

Type: Neutral
Formula: C₈H₅Cl₂NO

SMILES:

Clc1cc(OCC#N)cc(Cl)c1

InChI:

InChI=1/C8H5Cl2NO/c9-6-3-7(10)5-8(4-6)12-2-1-11/h3-5H,2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4009 kcal/mol

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

Topological Properties
Globularity: 0.015998	Sterimol/B1: 2.37326	Sterimol/B2: 2.37685	Sterimol/B3: 2.84587
Sterimol/B4: 6.42376	Sterimol/L: 12.2496

Surface and Volume Properties
Accessible surface: 376.43	Positive charged surface: 139.311	Negative charged surface: 237.119	Volume: 168.5
Hydrophobic surface: 272.793	Hydrophilic surface: 103.637

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

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Ions/Tautomers related molecules: no related molecules available.