PUBCHEM-ZINC01847788

MMsINC code: MMs02824671

• Type: Neutral
• Formula: C₃H₈N₂O₂
• SMILES: OC(=O)NCCN
• InChI: InChI=1/C3H8N2O2/c4-1-2-5-3(6)7/h5H,1-2,4H2,(H,6,7)

Potential Energy
Epot(MMFF94)=-21.9533 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 104.109 g/mol
• logS: 0.88104
• SlogP: -0.7873
• Reactive groups: 0

Topological Properties

• Globularity: 0.048991
• Sterimol/B1: 2.20717
• Sterimol/B2: 2.43808
• Sterimol/B3: 2.50021
• Sterimol/B4: 3.61533
• Sterimol/L: 10.273

Surface and Volume Properties

• Accessible surface: 277.494
• Positive charged surface: 208.921
• Negative charged surface: 68.5737
• Volume: 97.625
• Hydrophobic surface: 83.225
• Hydrophilic surface: 194.269

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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