PUBCHEM-ZINC06442619

MMsINC code: MMs03732598

• Type: Ionized
• Formula: C₄H₇N₂O₃-
• SMILES: O=C([O-])C(N(N=O)C)C
• InChI: InChI=1/C4H8N2O3/c1-3(4(7)8)6(2)5-9/h3H,1-2H3,(H,7,8)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=32.6955 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.111 g/mol
• logS: -0.37433
• SlogP: -1.262
• Reactive groups: 0

Topological Properties

• Globularity: 0.325162
• Sterimol/B1: 2.29379
• Sterimol/B2: 3.06237
• Sterimol/B3: 3.38467
• Sterimol/B4: 5.09143
• Sterimol/L: 8.6249

Surface and Volume Properties

• Accessible surface: 290.788
• Positive charged surface: 147.385
• Negative charged surface: 143.403
• Volume: 114
• Hydrophobic surface: 186.812
• Hydrophilic surface: 103.976

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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