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MMsINC code: MMs00814025

Type: Ionized
Formula: C₁₄H₁₁ClN₃O₅-

SMILES:

Clc1ccc(N\C=C\2/C(=O)N(CC)C(=O)NC/2=O)cc1C(=O)[O-]

InChI:

InChI=1/C14H12ClN3O5/c1-2-18-12(20)9(11(19)17-14(18)23)6-16-7-3-4-10(15)8(5-7)13(21)22/h3-6,16H,2H2,1H3,(H,21,22)(H,17,19,23)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.8626 kcal/mol

Physical Properties
Molecular Weight: 336.711 g/mol	logS: -3.58611	SlogP: 0.0976	Reactive groups: 0

Topological Properties
Globularity: 0.0194331	Sterimol/B1: 2.18536	Sterimol/B2: 3.42831	Sterimol/B3: 3.46352
Sterimol/B4: 5.60859	Sterimol/L: 16.6104

Surface and Volume Properties
Accessible surface: 535.227	Positive charged surface: 240.677	Negative charged surface: 294.55	Volume: 274.5
Hydrophobic surface: 285.655	Hydrophilic surface: 249.572

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00814024
CHEMBRIDGE-ZINC04952113