BACHEM-ZINC01605642

MMsINC code: MMs00482436

• Type: Ionized
• Formula: C₄H₁₀N₃O₂+
• SMILES: O=C(N)CNC(=O)C[NH3+]
• InChI: InChI=1/C4H9N3O2/c5-1-4(9)7-2-3(6)8/h1-2,5H2,(H2,6,8)(H,7,9)/p+1

Potential Energy
Epot(MMFF94)=16.2766 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.143 g/mol
• logS: 0.29136
• SlogP: -3.1702
• Reactive groups: 0

Topological Properties

• Globularity: 0.031411
• Sterimol/B1: 2.384
• Sterimol/B2: 2.38482
• Sterimol/B3: 2.87594
• Sterimol/B4: 3.90385
• Sterimol/L: 11.6143

Surface and Volume Properties

• Accessible surface: 324.452
• Positive charged surface: 255.337
• Negative charged surface: 69.115
• Volume: 123.625
• Hydrophobic surface: 73.9975
• Hydrophilic surface: 250.4545

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