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MMsINC code: MMs00000917

Type: Ionized
Formula: C₈H₆N₂O₄-2

SMILES:

O=C([O-])c1cc(cc(NN)c1)C(=O)[O-]

InChI:

InChI=1/C8H8N2O4/c9-10-6-2-4(7(11)12)1-5(3-6)8(13)14/h1-3,10H,9H2,(H,11,12)(H,13,14)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4657 kcal/mol

Physical Properties
Molecular Weight: 194.146 g/mol	logS: -1.54539	SlogP: -2.3008	Reactive groups: 0

Topological Properties
Globularity: 0.00725947	Sterimol/B1: 2.097	Sterimol/B2: 2.23712	Sterimol/B3: 5.03406
Sterimol/B4: 5.43858	Sterimol/L: 11.0987

Surface and Volume Properties
Accessible surface: 360.311	Positive charged surface: 151.065	Negative charged surface: 209.246	Volume: 162.375
Hydrophobic surface: 88.6475	Hydrophilic surface: 271.6635

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00000916
ACDBLOCKS-ZINC02582501