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MMsINC code: MMs03895556

Type: Neutral
Formula: C₅H₆N₂O₄-2

SMILES:

OC(=O)C1[N-][N-]C(C1)C(O)=O

InChI:

InChI=1/C5H6N2O4/c8-4(9)2-1-3(5(10)11)7-6-2/h2-3H,1H2,(H,8,9)(H,10,11)/q-2/t2-,3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4401 kcal/mol

Physical Properties
Molecular Weight: 158.113 g/mol	logS: 0.73573	SlogP: -0.0411	Reactive groups: 0

Topological Properties
Globularity: 0.12528	Sterimol/B1: 2.29679	Sterimol/B2: 2.73677	Sterimol/B3: 3.36048
Sterimol/B4: 4.30939	Sterimol/L: 10.4838

Surface and Volume Properties
Accessible surface: 316.946	Positive charged surface: 163.974	Negative charged surface: 152.971	Volume: 124.875
Hydrophobic surface: 78.7044	Hydrophilic surface: 238.2416

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.