PUBCHEM-ZINC05513582

MMsINC code: MMs03293392

• Type: Ionized
• Formula: C₆H₁₁N₂O₃-
• SMILES: O=C([O-])CN(N=O)CCCC
• InChI: InChI=1/C6H12N2O3/c1-2-3-4-8(7-11)5-6(9)10/h2-5H2,1H3,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=24.3162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 159.165 g/mol
• logS: -1.09132
• SlogP: -0.4802
• Reactive groups: 0

Topological Properties

• Globularity: 0.0860198
• Sterimol/B1: 2.96571
• Sterimol/B2: 3.07081
• Sterimol/B3: 3.98962
• Sterimol/B4: 4.25169
• Sterimol/L: 11.7523

Surface and Volume Properties

• Accessible surface: 358.731
• Positive charged surface: 204.114
• Negative charged surface: 154.617
• Volume: 150.75
• Hydrophobic surface: 250.134
• Hydrophilic surface: 108.597

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