PUBCHEM-ZINC06293302

MMsINC code: MMs03660830

• Type: Tautomer
• Formula: C₃H₆N₂O
• SMILES: O=C(N)C(=N)C
• InChI: InChI=1/C3H6N2O/c1-2(4)3(5)6/h4H,1H3,(H2,5,6)/b4-2-

Potential Energy
Epot(MMFF94)=25.6697 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 86.094 g/mol
• logS: -0.40857
• SlogP: -0.48863
• Reactive groups: 1

Topological Properties

• Globularity: 0.0449118
• Sterimol/B1: 2.37491
• Sterimol/B2: 2.3752
• Sterimol/B3: 3.44767
• Sterimol/B4: 3.62209
• Sterimol/L: 7.84086

Surface and Volume Properties

• Accessible surface: 236.505
• Positive charged surface: 144.297
• Negative charged surface: 92.2085
• Volume: 83.875
• Hydrophobic surface: 80.5081
• Hydrophilic surface: 155.9969

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