ASINEX-ZINC04384436

MMsINC code: MMs00329153

• Type: Neutral
• Formula: C₆H₁₂N₃+
• SMILES: [NH2+](CCc1cn[nH]c1)C
• InChI: InChI=1/C6H11N3/c1-7-3-2-6-4-8-9-5-6/h4-5,7H,2-3H2,1H3,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=12.2295 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 126.183 g/mol
• logS: 0.4015
• SlogP: -0.85463
• Reactive groups: 0

Topological Properties

• Globularity: 0.0986361
• Sterimol/B1: 2.26649
• Sterimol/B2: 3.28903
• Sterimol/B3: 3.72091
• Sterimol/B4: 3.94089
• Sterimol/L: 11.4388

Surface and Volume Properties

• Accessible surface: 336.618
• Positive charged surface: 283.888
• Negative charged surface: 52.7298
• Volume: 138.25
• Hydrophobic surface: 186.271
• Hydrophilic surface: 150.347

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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