NCID-ZINC02562335

MMsINC code: MMs02380304

• Type: Ionized
• Formula: C₅H₉N₂O₂-
• SMILES: O=C([O-])C1N(N)CCC1
• InChI: InChI=1/C5H10N2O2/c6-7-3-1-2-4(7)5(8)9/h4H,1-3,6H2,(H,8,9)/p-1/t4-/m0/s1

Potential Energy
Epot(MMFF94)=43.4387 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 129.139 g/mol
• logS: -0.14608
• SlogP: -1.9256
• Reactive groups: 0

Topological Properties

• Globularity: 0.169981
• Sterimol/B1: 2.50793
• Sterimol/B2: 3.07818
• Sterimol/B3: 3.76444
• Sterimol/B4: 4.20779
• Sterimol/L: 8.82057

Surface and Volume Properties

• Accessible surface: 289.48
• Positive charged surface: 195.664
• Negative charged surface: 93.8153
• Volume: 118
• Hydrophobic surface: 153.504
• Hydrophilic surface: 135.976

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 2
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1