ACROSORGANICS-ZINC00149580

MMsINC code: MMs00004526

• Type: Tautomer
• Formula: C₆H₉N₂+
• SMILES: [nH+]1ccc(cc1N)C
• InChI: InChI=1/C6H8N2/c1-5-2-3-8-6(7)4-5/h2-4H,1H3,(H2,7,8)/p+1

Potential Energy
Epot(MMFF94)=19.3304 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 109.152 g/mol
• logS: -0.60841
• SlogP: 0.39132
• Reactive groups: 0

Topological Properties

• Globularity: 0.0233442
• Sterimol/B1: 2.12603
• Sterimol/B2: 2.52068
• Sterimol/B3: 2.79546
• Sterimol/B4: 5.04189
• Sterimol/L: 9.37434

Surface and Volume Properties

• Accessible surface: 291.913
• Positive charged surface: 223.558
• Negative charged surface: 68.3543
• Volume: 119.25
• Hydrophobic surface: 171.624
• Hydrophilic surface: 120.289

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