PUBCHEM-ZINC06691157

MMsINC code: MMs03838641

• Type: Neutral
• Formula: C₄H₁₂N₂O₂
• SMILES: OC(C(O)CN)CN
• InChI: InChI=1/C4H12N2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2,5-6H2/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=32.8723 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.152 g/mol
• logS: 1.43182
• SlogP: -2.3744
• Reactive groups: 0

Topological Properties

• Globularity: 0.144537
• Sterimol/B1: 2.6469
• Sterimol/B2: 2.98172
• Sterimol/B3: 3.43703
• Sterimol/B4: 3.75049
• Sterimol/L: 10.4068

Surface and Volume Properties

• Accessible surface: 301.954
• Positive charged surface: 244.035
• Negative charged surface: 57.9188
• Volume: 119.25
• Hydrophobic surface: 105.869
• Hydrophilic surface: 196.085

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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