MMsINC Database Search


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MMsINC code: MMs02672858

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O

SMILES:

Clc1c(NC(=O)Nc2ccc(Cl)cc2)cccc1Cl

InChI:

InChI=1/C13H9Cl3N2O/c14-8-4-6-9(7-5-8)17-13(19)18-11-3-1-2-10(15)12(11)16/h1-7H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4836 kcal/mol

Physical Properties
Molecular Weight: 315.587 g/mol	logS: -5.45492	SlogP: 5.2908	Reactive groups: 0

Topological Properties
Globularity: 0.0387208	Sterimol/B1: 2.097	Sterimol/B2: 2.47574	Sterimol/B3: 3.85704
Sterimol/B4: 6.16929	Sterimol/L: 16.6559

Surface and Volume Properties
Accessible surface: 500.883	Positive charged surface: 191.037	Negative charged surface: 309.846	Volume: 256.375
Hydrophobic surface: 449.782	Hydrophilic surface: 51.101

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.