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MMsINC code: MMs00624943

Type: Tautomer
Formula: C₁₆H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)\C=C/Nc1ccccc1C(=O)N

InChI:

InChI=1/C16H12Cl2N2O2/c17-10-5-6-11(13(18)9-10)15(21)7-8-20-14-4-2-1-3-12(14)16(19)22/h1-9,20H,(H2,19,22)/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.218 kcal/mol

Physical Properties
Molecular Weight: 335.19 g/mol	logS: -5.27386	SlogP: 3.9008	Reactive groups: 1

Topological Properties
Globularity: 0.00076127	Sterimol/B1: 2.18684	Sterimol/B2: 2.24866	Sterimol/B3: 3.59088
Sterimol/B4: 6.03637	Sterimol/L: 17.4345

Surface and Volume Properties
Accessible surface: 534.154	Positive charged surface: 234.6	Negative charged surface: 299.554	Volume: 287.75
Hydrophobic surface: 433.535	Hydrophilic surface: 100.619

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00624942
CHEMBRIDGE-ZINC00466533