PUBCHEM-ZINC05494329

MMsINC code: MMs03285986

• Type: Ionized
• Formula: C₅H₇N₂O₃-
• SMILES: O=C([O-])\C=C(\NC(=O)N)/C
• InChI: InChI=1/C5H8N2O3/c1-3(2-4(8)9)7-5(6)10/h2H,1H3,(H,8,9)(H3,6,7,10)/p-1/b3-2-

Potential Energy
Epot(MMFF94)=-31.1419 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 143.122 g/mol
• logS: -0.54534
• SlogP: -1.6916
• Reactive groups: 0

Topological Properties

• Globularity: 0.0251724
• Sterimol/B1: 1.969
• Sterimol/B2: 2.3772
• Sterimol/B3: 2.37766
• Sterimol/B4: 6.11749
• Sterimol/L: 9.81153

Surface and Volume Properties

• Accessible surface: 310.782
• Positive charged surface: 167.132
• Negative charged surface: 143.65
• Volume: 125
• Hydrophobic surface: 96.7393
• Hydrophilic surface: 214.0427

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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