PUBCHEM-ZINC02046882

MMsINC code: MMs02865169

• Type: Ionized
• Formula: C₆H₁₄N₃O+
• SMILES: O=C(N)N1CCC([NH3+])CC1
• InChI: InChI=1/C6H13N3O/c7-5-1-3-9(4-2-5)6(8)10/h5H,1-4,7H2,(H2,8,10)/p+1

Potential Energy
Epot(MMFF94)=-24.5277 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.198 g/mol
• logS: 0.17632
• SlogP: -1.2286
• Reactive groups: 0

Topological Properties

• Globularity: 0.152307
• Sterimol/B1: 2.61232
• Sterimol/B2: 2.70427
• Sterimol/B3: 3.41574
• Sterimol/B4: 4.9267
• Sterimol/L: 10.2952

Surface and Volume Properties

• Accessible surface: 331.24
• Positive charged surface: 279.217
• Negative charged surface: 52.0225
• Volume: 145.875
• Hydrophobic surface: 161.627
• Hydrophilic surface: 169.613

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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