NCID-ZINC04726614

MMsINC code: MMs02398541

• Type: Ionized
• Formula: C₅H₉N₂O₃-
• SMILES: O=C([O-])CN(N=O)CCC
• InChI: InChI=1/C5H10N2O3/c1-2-3-7(6-10)4-5(8)9/h2-4H2,1H3,(H,8,9)/p-1

Potential Energy
Epot(MMFF94)=24.515 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 145.138 g/mol
• logS: -0.5761
• SlogP: -0.8703
• Reactive groups: 0

Topological Properties

• Globularity: 0.122196
• Sterimol/B1: 2.90574
• Sterimol/B2: 3.13558
• Sterimol/B3: 3.57729
• Sterimol/B4: 4.68283
• Sterimol/L: 10.5263

Surface and Volume Properties

• Accessible surface: 323.375
• Positive charged surface: 174.76
• Negative charged surface: 148.615
• Volume: 131.375
• Hydrophobic surface: 217.933
• Hydrophilic surface: 105.442

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