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MMsINC code: MMs00400301

Type: Tautomer
Formula: C₁₇H₁₆ClN₃O₄

SMILES:

Clc1cc(NC(=O)\C=C(\NNC(=O)c2ccc(O)cc2O)/C)ccc1

InChI:

InChI=1/C17H16ClN3O4/c1-10(7-16(24)19-12-4-2-3-11(18)8-12)20-21-17(25)14-6-5-13(22)9-15(14)23/h2-9,20,22-23H,1H3,(H,19,24)(H,21,25)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.709 kcal/mol

Physical Properties
Molecular Weight: 361.785 g/mol	logS: -3.81385	SlogP: 2.5281	Reactive groups: 0

Topological Properties
Globularity: 0.0252614	Sterimol/B1: 2.32194	Sterimol/B2: 2.60239	Sterimol/B3: 4.94796
Sterimol/B4: 8.07215	Sterimol/L: 18.2538

Surface and Volume Properties
Accessible surface: 616.889	Positive charged surface: 318.37	Negative charged surface: 298.519	Volume: 316.875
Hydrophobic surface: 430.679	Hydrophilic surface: 186.21

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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:

MMs00400300
ASINEX-ZINC04904284