PUBCHEM-ZINC05282303

MMsINC code: MMs03231205

• Type: Ionized
• Formula: C₄H₁₁N₄O₂+
• SMILES: O=C(NCC[NH3+])NC(=O)N
• InChI: InChI=1/C4H10N4O2/c5-1-2-7-4(10)8-3(6)9/h1-2,5H2,(H4,6,7,8,9,10)/p+1

Potential Energy
Epot(MMFF94)=-39.1624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 147.158 g/mol
• logS: 0.39418
• SlogP: -2.3938
• Reactive groups: 0

Topological Properties

• Globularity: 0.0433229
• Sterimol/B1: 2.52544
• Sterimol/B2: 3.36225
• Sterimol/B3: 3.45057
• Sterimol/B4: 3.48103
• Sterimol/L: 12.0516

Surface and Volume Properties

• Accessible surface: 345.076
• Positive charged surface: 277.285
• Negative charged surface: 67.7905
• Volume: 135.625
• Hydrophobic surface: 71.982
• Hydrophilic surface: 273.094

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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