PUBCHEM-ZINC05965470

MMsINC code: MMs03465648

• Type: Ionized
• Formula: C₃H₅N₂O₄-
• SMILES: O=C([O-])CN([N+](=O)[O-])C
• InChI: InChI=1/C3H6N2O4/c1-4(5(8)9)2-3(6)7/h2H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=17.8009 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.083 g/mol
• logS: -0.38041
• SlogP: -2.1402
• Reactive groups: 1

Topological Properties

• Globularity: 0.36357
• Sterimol/B1: 2.33346
• Sterimol/B2: 2.83753
• Sterimol/B3: 3.32541
• Sterimol/B4: 5.29716
• Sterimol/L: 7.79441

Surface and Volume Properties

• Accessible surface: 272.895
• Positive charged surface: 131.271
• Negative charged surface: 141.623
• Volume: 102.5
• Hydrophobic surface: 111.84
• Hydrophilic surface: 161.055

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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