PUBCHEM-ZINC06020156

MMsINC code: MMs03495253

• Type: Ionized
• Formula: C₃H₇N₂O₂-
• SMILES: O=C([O-])C(NN)C
• InChI: InChI=1/C3H8N2O2/c1-2(5-4)3(6)7/h2,5H,4H2,1H3,(H,6,7)/p-1/t2-/m0/s1

Potential Energy
Epot(MMFF94)=39.2352 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 103.101 g/mol
• logS: 0.15467
• SlogP: -2.4119
• Reactive groups: 0

Topological Properties

• Globularity: 0.12843
• Sterimol/B1: 2.22598
• Sterimol/B2: 2.55211
• Sterimol/B3: 3.0398
• Sterimol/B4: 5.44855
• Sterimol/L: 8.64228

Surface and Volume Properties

• Accessible surface: 260.675
• Positive charged surface: 153.394
• Negative charged surface: 107.281
• Volume: 95.25
• Hydrophobic surface: 68.6904
• Hydrophilic surface: 191.9846

Pharmacophoric Properties

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