NCID-ZINC01765344

MMsINC code: MMs02369449

• Type: Ionized
• Formula: C₅H₉N₂O₂-
• SMILES: O=C([O-])CN(C(=N)C)C
• InChI: InChI=1/C5H10N2O2/c1-4(6)7(2)3-5(8)9/h6H,3H2,1-2H3,(H,8,9)/p-1/b6-4-

Potential Energy
Epot(MMFF94)=26.8717 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.139 g/mol
• logS: -0.12153
• SlogP: -1.33473
• Reactive groups: 1

Topological Properties

• Globularity: 0.197485
• Sterimol/B1: 2.74041
• Sterimol/B2: 2.92489
• Sterimol/B3: 3.1463
• Sterimol/B4: 5.16181
• Sterimol/L: 8.82756

Surface and Volume Properties

• Accessible surface: 297.267
• Positive charged surface: 186.687
• Negative charged surface: 110.58
• Volume: 125.125
• Hydrophobic surface: 164.207
• Hydrophilic surface: 133.06

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 1
• Acid groups: 2
• 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