MMsINC Database Search


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MMsINC code: MMs00454393

Type: Neutral
Formula: C₉H₅Cl₂NO

SMILES:

ClC=1C(=O)Nc2c(cccc2)C=1Cl

InChI:

InChI=1/C9H5Cl2NO/c10-7-5-3-1-2-4-6(5)12-9(13)8(7)11/h1-4H,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8633 kcal/mol

Physical Properties
Molecular Weight: 214.051 g/mol	logS: -3.87685	SlogP: 2.8938	Reactive groups: 0

Topological Properties
Globularity: 1.8623e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09849	Sterimol/B3: 4.24478
Sterimol/B4: 4.72698	Sterimol/L: 10.9854

Surface and Volume Properties
Accessible surface: 354.101	Positive charged surface: 133.707	Negative charged surface: 220.394	Volume: 172
Hydrophobic surface: 287.941	Hydrophilic surface: 66.16

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.