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MMsINC code: MMs02759014

Type: Tautomer
Formula: C₁₅H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(OCC(=O)N\N=C/c2ccc(Cl)cc2)ccc1

InChI:

InChI=1/C15H12Cl2N2O2/c16-12-6-4-11(5-7-12)9-18-19-15(20)10-21-14-3-1-2-13(17)8-14/h1-9H,10H2,(H,19,20)/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.534 kcal/mol

Physical Properties
Molecular Weight: 323.179 g/mol	logS: -5.08355	SlogP: 3.5225	Reactive groups: 0

Topological Properties
Globularity: 0.0168807	Sterimol/B1: 2.5684	Sterimol/B2: 3.24084	Sterimol/B3: 4.45921
Sterimol/B4: 5.86022	Sterimol/L: 16.3263

Surface and Volume Properties
Accessible surface: 562.848	Positive charged surface: 241.755	Negative charged surface: 321.093	Volume: 281
Hydrophobic surface: 467.716	Hydrophilic surface: 95.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02759013
PUBCHEM-ZINC01021093