MMsINC Database Search


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MMsINC code: MMs00598224

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₂O

SMILES:

Clc1ccccc1NC(=O)Nc1cc(Cl)ccc1

InChI:

InChI=1/C13H10Cl2N2O/c14-9-4-3-5-10(8-9)16-13(18)17-12-7-2-1-6-11(12)15/h1-8H,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2893 kcal/mol

Physical Properties
Molecular Weight: 281.142 g/mol	logS: -4.72063	SlogP: 4.6374	Reactive groups: 0

Topological Properties
Globularity: 0.0408011	Sterimol/B1: 2.46245	Sterimol/B2: 2.6679	Sterimol/B3: 3.9479
Sterimol/B4: 6.12683	Sterimol/L: 15.3112

Surface and Volume Properties
Accessible surface: 484.227	Positive charged surface: 207.961	Negative charged surface: 276.266	Volume: 240.25
Hydrophobic surface: 432.96	Hydrophilic surface: 51.267

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.