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MMsINC code: MMs03144006

Type: Ionized
Formula: C₉H₈N₂O₄-2

SMILES:

O=C([O-])c1cc(N)c(NCC(=O)[O-])cc1

InChI:

InChI=1/C9H10N2O4/c10-6-3-5(9(14)15)1-2-7(6)11-4-8(12)13/h1-3,11H,4,10H2,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.865 kcal/mol

Physical Properties
Molecular Weight: 208.173 g/mol	logS: -1.38836	SlogP: -2.2059	Reactive groups: 0

Topological Properties
Globularity: 0.00938364	Sterimol/B1: 2.37905	Sterimol/B2: 2.38026	Sterimol/B3: 2.50436
Sterimol/B4: 5.99739	Sterimol/L: 13.3852

Surface and Volume Properties
Accessible surface: 387.24	Positive charged surface: 185.456	Negative charged surface: 201.785	Volume: 179
Hydrophobic surface: 144.078	Hydrophilic surface: 243.162

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs03144005
PUBCHEM-ZINC04636297