ENAMINE-ZINC00139435

MMsINC code: MMs01225318

• Type: Tautomer
• Formula: C₆H₉N₂+
• SMILES: [nH+]1ccc(N)cc1C
• InChI: InChI=1/C6H8N2/c1-5-4-6(7)2-3-8-5/h2-4H,1H3,(H2,7,8)/p+1

Potential Energy
Epot(MMFF94)=24.9693 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.152 g/mol
• logS: -0.13662
• SlogP: 0.39132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0233433
• Sterimol/B1: 2.37664
• Sterimol/B2: 2.3767
• Sterimol/B3: 2.77417
• Sterimol/B4: 5.102
• Sterimol/L: 9.40352

Surface and Volume Properties

• Accessible surface: 289.392
• Positive charged surface: 225.298
• Negative charged surface: 64.094
• Volume: 117.625
• Hydrophobic surface: 177.026
• Hydrophilic surface: 112.366

Pharmacophoric Properties

• Hydrogen bond donors: 0
• 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