PUBCHEM-ZINC06032506

MMsINC code: MMs03505247

• Type: Neutral
• Formula: C₃H₈N₂O₂
• SMILES: OC(=O)C(NN)C
• InChI: InChI=1/C3H8N2O2/c1-2(5-4)3(6)7/h2,5H,4H2,1H3,(H,6,7)/t2-/m1/s1

Potential Energy
Epot(MMFF94)=42.0126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.109 g/mol
• logS: 0.41512
• SlogP: -1.0772
• Reactive groups: 0

Topological Properties

• Globularity: 0.287286
• Sterimol/B1: 2.19616
• Sterimol/B2: 2.48935
• Sterimol/B3: 3.28919
• Sterimol/B4: 5.09452
• Sterimol/L: 8.18038

Surface and Volume Properties

• Accessible surface: 263.682
• Positive charged surface: 182.936
• Negative charged surface: 80.7468
• Volume: 95.75
• Hydrophobic surface: 67.9929
• Hydrophilic surface: 195.6891

Pharmacophoric Properties

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