ALFAAESAR-ZINC02511840

MMsINC code: MMs00023315

• Type: Tautomer
• Formula: C₆H₆N₃+
• SMILES: [nH+]1ccc(cc1N)C#N
• InChI: InChI=1/C6H5N3/c7-4-5-1-2-9-6(8)3-5/h1-3H,(H2,8,9)/p+1

Potential Energy
Epot(MMFF94)=20.4351 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.135 g/mol
• logS: -0.48542
• SlogP: -0.045416
• Reactive groups: 0

Topological Properties

• Globularity: 1.26037e-08
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09744
• Sterimol/B3: 3.25915
• Sterimol/B4: 4.69099
• Sterimol/L: 9.98795

Surface and Volume Properties

• Accessible surface: 295.943
• Positive charged surface: 200.404
• Negative charged surface: 95.5387
• Volume: 118.375
• Hydrophobic surface: 95.1429
• Hydrophilic surface: 200.8001

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• 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