MMsINC Database Search


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MMsINC code: MMs01669862

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O

SMILES:

Clc1ccc(Cl)nc1C(=O)NCc1ccc(Cl)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1047 kcal/mol

Physical Properties
Molecular Weight: 315.587 g/mol	logS: -4.70782	SlogP: 4.2382	Reactive groups: 0

Topological Properties
Globularity: 0.0732667	Sterimol/B1: 2.42101	Sterimol/B2: 4.37199	Sterimol/B3: 4.8166
Sterimol/B4: 5.85698	Sterimol/L: 15.4864

Surface and Volume Properties
Accessible surface: 515.29	Positive charged surface: 195.811	Negative charged surface: 319.479	Volume: 258.875
Hydrophobic surface: 451.603	Hydrophilic surface: 63.687

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.