MMsINC Database Search


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MMsINC code: MMs01391119

Type: Neutral
Formula: C₁₂H₇Cl₃N₂O

SMILES:

Clc1cc(cnc1Cl)C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C12H7Cl3N2O/c13-8-1-3-9(4-2-8)17-12(18)7-5-10(14)11(15)16-6-7/h1-6H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0348 kcal/mol

Physical Properties
Molecular Weight: 301.56 g/mol	logS: -4.61086	SlogP: 4.2941	Reactive groups: 0

Topological Properties
Globularity: 0.0161223	Sterimol/B1: 2.097	Sterimol/B2: 2.97011	Sterimol/B3: 3.04782
Sterimol/B4: 4.69231	Sterimol/L: 16.516

Surface and Volume Properties
Accessible surface: 483.285	Positive charged surface: 171.915	Negative charged surface: 311.37	Volume: 239.25
Hydrophobic surface: 422.286	Hydrophilic surface: 60.999

Pharmacophoric Properties
Hydrogen bond donors: 1	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.