CHEMBLOCK-ZINC06658087

MMsINC code: MMs00581544

• Type: Ionized
• Formula: C₅H₁₀N₃+
• SMILES: [NH3+]Cc1nccn1C
• InChI: InChI=1/C5H9N3/c1-8-3-2-7-5(8)4-6/h2-3H,4,6H2,1H3/p+1

Potential Energy
Epot(MMFF94)=-1.86069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 112.156 g/mol
• logS: 0.64454
• SlogP: -0.2124
• Reactive groups: 0

Topological Properties

• Globularity: 0.0675806
• Sterimol/B1: 1.99333
• Sterimol/B2: 2.39291
• Sterimol/B3: 2.45299
• Sterimol/B4: 6.07698
• Sterimol/L: 9.24153

Surface and Volume Properties

• Accessible surface: 301.979
• Positive charged surface: 266.96
• Negative charged surface: 35.019
• Volume: 121.25
• Hydrophobic surface: 188.047
• Hydrophilic surface: 113.932

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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