PUBCHEM-ZINC05638792

MMsINC code: MMs03331715

• Type: Neutral
• 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)=22.744 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: 0.0523872
• Sterimol/B1: 2.37479
• Sterimol/B2: 2.3757
• Sterimol/B3: 3.15703
• Sterimol/B4: 3.58805
• Sterimol/L: 9.48928

Surface and Volume Properties

• Accessible surface: 269.113
• Positive charged surface: 179.789
• Negative charged surface: 89.3235
• Volume: 100.75
• Hydrophobic surface: 95.7134
• Hydrophilic surface: 173.3996

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