ASINEX-ZINC01646629

MMsINC code: MMs00255549

• Type: Ionized
• Formula: C₇H₁₂N₃+
• SMILES: [NH3+]CCNc1ncccc1
• InChI: InChI=1/C7H11N3/c8-4-6-10-7-3-1-2-5-9-7/h1-3,5H,4,6,8H2,(H,9,10)/p+1

Potential Energy
Epot(MMFF94)=23.1507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 138.194 g/mol
• logS: 0.09857
• SlogP: -0.2646
• Reactive groups: 0

Topological Properties

• Globularity: 0.0243871
• Sterimol/B1: 2.37478
• Sterimol/B2: 2.37743
• Sterimol/B3: 2.50968
• Sterimol/B4: 4.69116
• Sterimol/L: 12.3907

Surface and Volume Properties

• Accessible surface: 351.844
• Positive charged surface: 282.867
• Negative charged surface: 68.9769
• Volume: 147.75
• Hydrophobic surface: 223.389
• Hydrophilic surface: 128.455

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