PUBCHEM-ZINC03617548

MMsINC code: MMs03023531

• Type: Neutral
• Formula: C₄H₁₀N₂O₂
• SMILES: OC(=O)C(NN)(C)C
• InChI: InChI=1/C4H10N2O2/c1-4(2,6-5)3(7)8/h6H,5H2,1-2H3,(H,7,8)

Potential Energy
Epot(MMFF94)=41.885 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 118.136 g/mol
• logS: 0.08791
• SlogP: -0.6871
• Reactive groups: 0

Topological Properties

• Globularity: 0.488882
• Sterimol/B1: 2.14382
• Sterimol/B2: 3.14391
• Sterimol/B3: 3.70587
• Sterimol/B4: 4.88973
• Sterimol/L: 8.4039

Surface and Volume Properties

• Accessible surface: 287.605
• Positive charged surface: 191.813
• Negative charged surface: 95.7922
• Volume: 113.625
• Hydrophobic surface: 86.5474
• Hydrophilic surface: 201.0576

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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