MMsINC Database Search


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MMsINC code: MMs02215757

Type: Neutral
Formula: C₁₃H₉Cl₃N₂O

SMILES:

Clc1ccc(Cl)cc1NC(=O)Nc1ccccc1Cl

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2588 kcal/mol

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

Topological Properties
Globularity: 0.0379211	Sterimol/B1: 2.44354	Sterimol/B2: 3.62024	Sterimol/B3: 4.19885
Sterimol/B4: 6.15752	Sterimol/L: 14.3954

Surface and Volume Properties
Accessible surface: 501.919	Positive charged surface: 183.495	Negative charged surface: 318.423	Volume: 256.5
Hydrophobic surface: 459.595	Hydrophilic surface: 42.324

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.