MMsINC Database Search


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MMsINC code: MMs02358854

Type: Neutral
Formula: C₈H₄Cl₃NO

SMILES:

Clc1cc(Cl)c(Cl)cc1OCC#N

InChI:

InChI=1/C8H4Cl3NO/c9-5-3-7(11)8(4-6(5)10)13-2-1-12/h3-4H,2H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4065 kcal/mol

Physical Properties
Molecular Weight: 236.485 g/mol	logS: -4.0155	SlogP: 3.54918	Reactive groups: 0

Topological Properties
Globularity: 0.0157036	Sterimol/B1: 2.37447	Sterimol/B2: 2.37564	Sterimol/B3: 4.02287
Sterimol/B4: 6.04557	Sterimol/L: 13.0569

Surface and Volume Properties
Accessible surface: 395.004	Positive charged surface: 125.456	Negative charged surface: 269.548	Volume: 182.375
Hydrophobic surface: 296.737	Hydrophilic surface: 98.267

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.