PUBCHEM-ZINC05698899

MMsINC code: MMs03352251

• Type: Ionized
• Formula: C₃H₅N₂O₃-
• SMILES: O=C([O-])CN(N=O)C
• InChI: InChI=1/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)/p-1

Potential Energy
Epot(MMFF94)=27.3466 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.084 g/mol
• logS: -0.04712
• SlogP: -1.6505
• Reactive groups: 0

Topological Properties

• Globularity: 0.291829
• Sterimol/B1: 2.55152
• Sterimol/B2: 2.97509
• Sterimol/B3: 3.005
• Sterimol/B4: 4.35703
• Sterimol/L: 7.91281

Surface and Volume Properties

• Accessible surface: 262.126
• Positive charged surface: 131.113
• Negative charged surface: 131.013
• Volume: 96.625
• Hydrophobic surface: 173.601
• Hydrophilic surface: 88.525

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 2
• 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