MMsINC Database Search


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MMsINC code: MMs00851245

Type: Neutral
Formula: C₁₃H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(ccc1Cl)-c1onc(c1)C(=O)NC(C)C

InChI:

InChI=1/C13H12Cl2N2O2/c1-7(2)16-13(18)11-6-12(19-17-11)8-3-4-9(14)10(15)5-8/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)=53.0615 kcal/mol

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

Topological Properties
Globularity: 0.0248861	Sterimol/B1: 2.21499	Sterimol/B2: 3.9817	Sterimol/B3: 4.27168
Sterimol/B4: 4.61228	Sterimol/L: 17.4072

Surface and Volume Properties
Accessible surface: 513.67	Positive charged surface: 226.596	Negative charged surface: 287.074	Volume: 256.75
Hydrophobic surface: 394.974	Hydrophilic surface: 118.696

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.