PUBCHEM-ZINC05845502

MMsINC code: MMs03413340

• Type: Ionized
• Formula: C₄H₇N₂O₃-
• SMILES: O=C([O-])CN(N=O)CC
• InChI: InChI=1/C4H8N2O3/c1-2-6(5-9)3-4(7)8/h2-3H2,1H3,(H,7,8)/p-1

Potential Energy
Epot(MMFF94)=24.6643 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 131.111 g/mol
• logS: -0.37433
• SlogP: -1.2604
• Reactive groups: 0

Topological Properties

• Globularity: 0.173966
• Sterimol/B1: 2.91669
• Sterimol/B2: 3.06688
• Sterimol/B3: 3.68982
• Sterimol/B4: 4.40696
• Sterimol/L: 9.22693

Surface and Volume Properties

• Accessible surface: 295.723
• Positive charged surface: 150.967
• Negative charged surface: 144.756
• Volume: 112.625
• Hydrophobic surface: 188.719
• Hydrophilic surface: 107.004

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