PUBCHEM-ZINC05698899

MMsINC code: MMs03352250

• Type: Neutral
• Formula: C₃H₆N₂O₃
• SMILES: OC(=O)CN(N=O)C
• InChI: InChI=1/C3H6N2O3/c1-5(4-8)2-3(6)7/h2H2,1H3,(H,6,7)

Potential Energy
Epot(MMFF94)=25.7583 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.092 g/mol
• logS: 0.21333
• SlogP: -0.3158
• Reactive groups: 0

Topological Properties

• Globularity: 0.198662
• Sterimol/B1: 2.13121
• Sterimol/B2: 3.00742
• Sterimol/B3: 3.20761
• Sterimol/B4: 4.41421
• Sterimol/L: 8.91221

Surface and Volume Properties

• Accessible surface: 271.839
• Positive charged surface: 162.951
• Negative charged surface: 108.888
• Volume: 98.75
• Hydrophobic surface: 175.889
• Hydrophilic surface: 95.95

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• 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