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MMsINC code: MMs03144672

Type: Ionized
Formula: C₁₇H₁₃ClN₃O₃-

SMILES:

Clc1cc2c([nH]c(C(=O)[O-])c2CC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C17H14ClN3O3/c18-10-4-5-14-12(7-10)13(16(21-14)17(23)24)8-15(22)20-9-11-3-1-2-6-19-11/h1-7,21H,8-9H2,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.6814 kcal/mol

Physical Properties
Molecular Weight: 342.762 g/mol	logS: -3.66212	SlogP: 1.70507	Reactive groups: 0

Topological Properties
Globularity: 0.0400272	Sterimol/B1: 3.26318	Sterimol/B2: 3.72804	Sterimol/B3: 4.13324
Sterimol/B4: 7.27857	Sterimol/L: 16.7095

Surface and Volume Properties
Accessible surface: 555.975	Positive charged surface: 285.181	Negative charged surface: 265.951	Volume: 301.875
Hydrophobic surface: 413.605	Hydrophilic surface: 142.37

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs03144671
PUBCHEM-ZINC04641671