NCID-ZINC01757131

MMsINC code: MMs02365259

• Type: Ionized
• Formula: C₅H₈N₃O₂+
• SMILES: O=C1NC(=O)NC(=C1)C[NH3+]
• InChI: InChI=1/C5H7N3O2/c6-2-3-1-4(9)8-5(10)7-3/h1H,2,6H2,(H2,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-23.4117 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.138 g/mol
• logS: -0.37882
• SlogP: -2.0484
• Reactive groups: 0

Topological Properties

• Globularity: 0.089711
• Sterimol/B1: 2.57977
• Sterimol/B2: 2.76135
• Sterimol/B3: 2.84044
• Sterimol/B4: 5.44027
• Sterimol/L: 9.56412

Surface and Volume Properties

• Accessible surface: 311.362
• Positive charged surface: 213.455
• Negative charged surface: 97.9069
• Volume: 124.375
• Hydrophobic surface: 72.6388
• Hydrophilic surface: 238.7232

Pharmacophoric Properties

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