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MMsINC code: MMs00550134

Type: Tautomer
Formula: C₁₈H₁₈ClN₃O₄

SMILES:

Clc1cccc(NC(=O)\C=C(\NNC(=O)c2ccc(O)cc2O)/C)c1C

InChI:

InChI=1/C18H18ClN3O4/c1-10(8-17(25)20-15-5-3-4-14(19)11(15)2)21-22-18(26)13-7-6-12(23)9-16(13)24/h3-9,21,23-24H,1-2H3,(H,20,25)(H,22,26)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.807 kcal/mol

Physical Properties
Molecular Weight: 375.812 g/mol	logS: -3.97432	SlogP: 2.83652	Reactive groups: 0

Topological Properties
Globularity: 0.0213956	Sterimol/B1: 2.25857	Sterimol/B2: 2.42602	Sterimol/B3: 4.08092
Sterimol/B4: 8.23619	Sterimol/L: 18.3564

Surface and Volume Properties
Accessible surface: 635.49	Positive charged surface: 335.47	Negative charged surface: 300.02	Volume: 333.75
Hydrophobic surface: 460.047	Hydrophilic surface: 175.443

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

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Parent related molecule:

MMs00550133
CHEMBLOCK-ZINC04402032