MMsINC Database Search


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MMsINC code: MMs01085244

Type: Neutral
Formula: C₈H₅Cl₂NO

SMILES:

Clc1ccc(Cl)cc1OCC#N

InChI:

InChI=1/C8H5Cl2NO/c9-6-1-2-7(10)8(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)=38.6709 kcal/mol

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

Topological Properties
Globularity: 0.0165141	Sterimol/B1: 2.37302	Sterimol/B2: 2.37608	Sterimol/B3: 4.70669
Sterimol/B4: 5.3869	Sterimol/L: 11.8424

Surface and Volume Properties
Accessible surface: 374.004	Positive charged surface: 141.839	Negative charged surface: 232.166	Volume: 168.375
Hydrophobic surface: 275.633	Hydrophilic surface: 98.371

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.