NCID-ZINC04946178

MMsINC code: MMs02417848

• Type: Ionized
• Formula: C₄H₁₀N₃O₂+
• SMILES: O=C(N\C=N/O)CC[NH3+]
• InChI: InChI=1/C4H9N3O2/c5-2-1-4(8)6-3-7-9/h3,9H,1-2,5H2,(H,6,7,8)/p+1

Potential Energy
Epot(MMFF94)=-8.85334 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 132.143 g/mol
• logS: 0.58919
• SlogP: -1.8479
• Reactive groups: 0

Topological Properties

• Globularity: 0.0332697
• Sterimol/B1: 2.37649
• Sterimol/B2: 2.37699
• Sterimol/B3: 2.7126
• Sterimol/B4: 3.94704
• Sterimol/L: 11.4482

Surface and Volume Properties

• Accessible surface: 326.778
• Positive charged surface: 249.458
• Negative charged surface: 77.3202
• Volume: 124.5
• Hydrophobic surface: 88.2356
• Hydrophilic surface: 238.5424

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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