MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00427286

Type: Ionized
Formula: C₁₄H₁₀N₃O₄-

SMILES:

O=C/1N(CC(=O)[O-])C(=O)N\C\1=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H11N3O4/c18-12(19)7-17-13(20)11(16-14(17)21)5-8-6-15-10-4-2-1-3-9(8)10/h1-6,15H,7H2,(H,16,21)(H,18,19)/p-1/b11-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7852 kcal/mol

Physical Properties
Molecular Weight: 284.251 g/mol	logS: -2.91995	SlogP: -0.1895	Reactive groups: 0

Topological Properties
Globularity: 0.0401185	Sterimol/B1: 2.65396	Sterimol/B2: 2.97633	Sterimol/B3: 3.69381
Sterimol/B4: 5.43779	Sterimol/L: 15.5171

Surface and Volume Properties
Accessible surface: 486.264	Positive charged surface: 246.69	Negative charged surface: 234.383	Volume: 245.375
Hydrophobic surface: 255.996	Hydrophilic surface: 230.268

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:

MMs00427285
ASINEX-ZINC04998002