NCID-ZINC04726615

MMsINC code: MMs02398543

• Type: Ionized
• Formula: C₅H₉N₂O₃-
• SMILES: O=C([O-])CN(N=O)C(C)C
• InChI: InChI=1/C5H10N2O3/c1-4(2)7(6-10)3-5(8)9/h4H,3H2,1-2H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=29.7169 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.138 g/mol
• logS: -0.70154
• SlogP: -0.8719
• Reactive groups: 0

Topological Properties

• Globularity: 0.298207
• Sterimol/B1: 2.68529
• Sterimol/B2: 3.13623
• Sterimol/B3: 3.9343
• Sterimol/B4: 4.18426
• Sterimol/L: 9.10906

Surface and Volume Properties

• Accessible surface: 314.129
• Positive charged surface: 162.742
• Negative charged surface: 151.387
• Volume: 131.375
• Hydrophobic surface: 199.48
• Hydrophilic surface: 114.649

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