PUBCHEM-ZINC06176111

MMsINC code: MMs03582209

• Type: Ionized
• Formula: C₃H₇N₂O₄-
• SMILES: O=C([O-])C(NN(O)O)C
• InChI: InChI=1/C3H8N2O4/c1-2(3(6)7)4-5(8)9/h2,4,8-9H,1H3,(H,6,7)/p-1/t2-/m1/s1

Potential Energy
Epot(MMFF94)=-5.34781 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 135.099 g/mol
• logS: 0.54789
• SlogP: -2.2902
• Reactive groups: 0

Topological Properties

• Globularity: 0.210451
• Sterimol/B1: 2.41626
• Sterimol/B2: 2.50462
• Sterimol/B3: 3.24233
• Sterimol/B4: 5.16517
• Sterimol/L: 8.69976

Surface and Volume Properties

• Accessible surface: 279.339
• Positive charged surface: 141.25
• Negative charged surface: 138.089
• Volume: 106.25
• Hydrophobic surface: 72.159
• Hydrophilic surface: 207.18

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1