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MMsINC code: MMs00049332

Type: Ionized
Formula: C₉H₅N₂O₄-

SMILES:

O=C([O-])c1[nH]c2c(c1)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C9H6N2O4/c12-9(13)8-4-5-3-6(11(14)15)1-2-7(5)10-8/h1-4,10H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1455 kcal/mol

Physical Properties
Molecular Weight: 205.149 g/mol	logS: -2.84778	SlogP: 0.4396	Reactive groups: 0

Topological Properties
Globularity: 2.66125e-08	Sterimol/B1: 2.09733	Sterimol/B2: 2.09741	Sterimol/B3: 3.07142
Sterimol/B4: 4.93477	Sterimol/L: 12.5978

Surface and Volume Properties
Accessible surface: 365.846	Positive charged surface: 129.021	Negative charged surface: 231.014	Volume: 162.875
Hydrophobic surface: 165.049	Hydrophilic surface: 200.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00049331
APOLLO-ZINC01495011