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MMsINC code: MMs00550045

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O₃

SMILES:

Clc1cc(Cl)ccc1NC(=O)\C=C(/NNC(=O)c1cccc(C)c1O)\C

InChI:

InChI=1/C18H17Cl2N3O3/c1-10-4-3-5-13(17(10)25)18(26)23-22-11(2)8-16(24)21-15-7-6-12(19)9-14(15)20/h3-9,22,25H,1-2H3,(H,21,24)(H,23,26)/b11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.665 kcal/mol

Physical Properties
Molecular Weight: 394.258 g/mol	logS: -5.07056	SlogP: 3.78432	Reactive groups: 0

Topological Properties
Globularity: 0.0147707	Sterimol/B1: 3.03061	Sterimol/B2: 3.17442	Sterimol/B3: 3.57946
Sterimol/B4: 8.30003	Sterimol/L: 18.119

Surface and Volume Properties
Accessible surface: 646.931	Positive charged surface: 302.188	Negative charged surface: 344.742	Volume: 342.875
Hydrophobic surface: 537.747	Hydrophilic surface: 109.184

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs00550046
CHEMBLOCK-ZINC04401978