NCID-ZINC01641438

MMsINC code: MMs02283428

• Type: Ionized
• Formula: C₆H₁₄N₃O+
• SMILES: O=C(N)N1CC[NH+](CC1)C
• InChI: InChI=1/C6H13N3O/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3,(H2,7,10)/p+1

Potential Energy
Epot(MMFF94)=8.28858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 144.198 g/mol
• logS: 0.37333
• SlogP: -2.1046
• Reactive groups: 0

Topological Properties

• Globularity: 0.130431
• Sterimol/B1: 2.57194
• Sterimol/B2: 3.36489
• Sterimol/B3: 3.56964
• Sterimol/B4: 4.1271
• Sterimol/L: 10.6407

Surface and Volume Properties

• Accessible surface: 335.045
• Positive charged surface: 294.295
• Negative charged surface: 40.75
• Volume: 148
• Hydrophobic surface: 185.018
• Hydrophilic surface: 150.027

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