PUBCHEM-ZINC05190322

MMsINC code: MMs03222131

• Type: Ionized
• Formula: C₆H₉N₂O₃-
• SMILES: O=C([O-])C1CCN(N=O)CC1
• InChI: InChI=1/C6H10N2O3/c9-6(10)5-1-3-8(7-11)4-2-5/h5H,1-4H2,(H,9,10)/p-1

Potential Energy
Epot(MMFF94)=12.1072 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 157.149 g/mol
• logS: -0.35598
• SlogP: -0.8703
• Reactive groups: 0

Topological Properties

• Globularity: 0.150259
• Sterimol/B1: 2.47609
• Sterimol/B2: 2.57554
• Sterimol/B3: 3.06877
• Sterimol/B4: 4.90581
• Sterimol/L: 10.3907

Surface and Volume Properties

• Accessible surface: 319.904
• Positive charged surface: 180.213
• Negative charged surface: 139.691
• Volume: 138
• Hydrophobic surface: 232.978
• Hydrophilic surface: 86.926

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