ALFAAESAR-ZINC04806399

MMsINC code: MMs00025066

• Type: Neutral
• Formula: C₆H₆N₃+
• SMILES: [nH+]1c2c([nH]c1)cncc2
• InChI: InChI=1/C6H5N3/c1-2-7-3-6-5(1)8-4-9-6/h1-4H,(H,8,9)/p+1

Potential Energy
Epot(MMFF94)=20.4658 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 120.135 g/mol
• logS: -0.52205
• SlogP: 0.377
• Reactive groups: 0

Topological Properties

• Globularity: 1.99685e-08
• Sterimol/B1: 2.09709
• Sterimol/B2: 2.09744
• Sterimol/B3: 2.55165
• Sterimol/B4: 5.36821
• Sterimol/L: 9.57949

Surface and Volume Properties

• Accessible surface: 284.221
• Positive charged surface: 240.535
• Negative charged surface: 43.6864
• Volume: 117
• Hydrophobic surface: 132.763
• Hydrophilic surface: 151.458

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