PUBCHEM-ZINC05113445

MMsINC code: MMs03201697

• Type: Ionized
• Formula: C₄H₁₃N₄O+
• SMILES: O(N=C(N)N)CCC[NH3+]
• InChI: InChI=1/C4H12N4O/c5-2-1-3-9-8-4(6)7/h1-3,5H2,(H4,6,7,8)/p+1

Potential Energy
Epot(MMFF94)=-32.6855 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 133.175 g/mol
• logS: 0.0874
• SlogP: -2.1766
• Reactive groups: 0

Topological Properties

• Globularity: 0.0288044
• Sterimol/B1: 2.37629
• Sterimol/B2: 2.38179
• Sterimol/B3: 2.97523
• Sterimol/B4: 3.25876
• Sterimol/L: 12.6157

Surface and Volume Properties

• Accessible surface: 350.889
• Positive charged surface: 311.356
• Negative charged surface: 39.5325
• Volume: 133
• Hydrophobic surface: 114.505
• Hydrophilic surface: 236.384

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• 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