MMsINC Database Search


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MMsINC code: MMs00050824

Type: Neutral
Formula: C₈H₅Cl₂NO

SMILES:

Clc1cccc(Cl)c1OCC#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7056 kcal/mol

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

Topological Properties
Globularity: 0.0412009	Sterimol/B1: 2.37848	Sterimol/B2: 2.65181	Sterimol/B3: 4.74913
Sterimol/B4: 4.7503	Sterimol/L: 11.886

Surface and Volume Properties
Accessible surface: 365.678	Positive charged surface: 139.323	Negative charged surface: 226.355	Volume: 166.375
Hydrophobic surface: 269.746	Hydrophilic surface: 95.932

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.