PUBCHEM-ZINC05638792

MMsINC code: MMs03331716

• Type: Tautomer
• Formula: C₄H₈N₂O
• SMILES: O=C(N)C(=N)CC
• InChI: InChI=1/C4H8N2O/c1-2-3(5)4(6)7/h5H,2H2,1H3,(H2,6,7)/b5-3-

Potential Energy
Epot(MMFF94)=25.0248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 100.121 g/mol
• logS: -0.61034
• SlogP: -0.09853
• Reactive groups: 1

Topological Properties

• Globularity: 0.05193
• Sterimol/B1: 2.37477
• Sterimol/B2: 2.37571
• Sterimol/B3: 2.98859
• Sterimol/B4: 3.8593
• Sterimol/L: 9.49883

Surface and Volume Properties

• Accessible surface: 269.633
• Positive charged surface: 181.955
• Negative charged surface: 87.6778
• Volume: 100
• Hydrophobic surface: 98.0617
• Hydrophilic surface: 171.5713

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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