PUBCHEM-ZINC06032507

MMsINC code: MMs03505250

• Type: Ionized
• Formula: C₄H₉N₂O₂-
• SMILES: O=C([O-])C(NNC)C
• InChI: InChI=1/C4H10N2O2/c1-3(4(7)8)6-5-2/h3,5-6H,1-2H3,(H,7,8)/p-1/t3-/m1/s1

Potential Energy
Epot(MMFF94)=40.6027 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 117.128 g/mol
• logS: 0.5433
• SlogP: -2.1512
• Reactive groups: 1

Topological Properties

• Globularity: 0.182975
• Sterimol/B1: 2.42977
• Sterimol/B2: 2.74064
• Sterimol/B3: 3.20439
• Sterimol/B4: 4.98317
• Sterimol/L: 8.88486

Surface and Volume Properties

• Accessible surface: 292.014
• Positive charged surface: 195.942
• Negative charged surface: 96.0719
• Volume: 113.375
• Hydrophobic surface: 160.513
• Hydrophilic surface: 131.501

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1