NCID-ZINC01767816

MMsINC code: MMs02370316

• Type: Tautomer
• Formula: C₆H₁₀N₃+
• SMILES: [nH+]1ccc(C)c(N)c1N
• InChI: InChI=1/C6H9N3/c1-4-2-3-9-6(8)5(4)7/h2-3H,7H2,1H3,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=44.3372 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 124.167 g/mol
• logS: -0.01584
• SlogP: -0.02648
• Reactive groups: 0

Topological Properties

• Globularity: 0.0224241
• Sterimol/B1: 2.37909
• Sterimol/B2: 2.38043
• Sterimol/B3: 3.72648
• Sterimol/B4: 4.9063
• Sterimol/L: 9.42366

Surface and Volume Properties

• Accessible surface: 307.88
• Positive charged surface: 240.943
• Negative charged surface: 66.9361
• Volume: 128.5
• Hydrophobic surface: 147.6
• Hydrophilic surface: 160.28

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 2
• 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