MMsINC Database Search


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MMsINC code: MMs00004736

Type: Neutral
Formula: C₇H₅Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C(=O)N

InChI:

InChI=1/C7H5Cl2NO/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2758 kcal/mol

Physical Properties
Molecular Weight: 190.029 g/mol	logS: -3.10558	SlogP: 2.0923	Reactive groups: 0

Topological Properties
Globularity: 2.19539e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09875	Sterimol/B3: 2.50689
Sterimol/B4: 6.32612	Sterimol/L: 11.0591

Surface and Volume Properties
Accessible surface: 331.718	Positive charged surface: 123.824	Negative charged surface: 207.894	Volume: 151.625
Hydrophobic surface: 240.501	Hydrophilic surface: 91.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.