MMsINC Database Search


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MMsINC code: MMs00178180

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1-c1onc(c1)C(=O)NC(C)C

InChI:

InChI=1/C13H12Cl2N2O2/c1-7(2)16-13(18)11-6-12(19-17-11)9-4-3-8(14)5-10(9)15/h3-7H,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8422 kcal/mol

Physical Properties
Molecular Weight: 299.157 g/mol	logS: -4.84846	SlogP: 3.7866	Reactive groups: 0

Topological Properties
Globularity: 0.0231201	Sterimol/B1: 2.5442	Sterimol/B2: 3.27782	Sterimol/B3: 3.49279
Sterimol/B4: 5.02249	Sterimol/L: 17.4013

Surface and Volume Properties
Accessible surface: 512.869	Positive charged surface: 233.874	Negative charged surface: 278.995	Volume: 256
Hydrophobic surface: 396.067	Hydrophilic surface: 116.802

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.