ALFAAESAR-ZINC00165409

MMsINC code: MMs00020580

• Type: Neutral
• Formula: C₆H₈N₃+
• SMILES: [NH2+]=C(N)c1cccnc1
• InChI: InChI=1/C6H7N3/c7-6(8)5-2-1-3-9-4-5/h1-4H,(H3,7,8)/p+1

Potential Energy
Epot(MMFF94)=12.5209 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 122.151 g/mol
• logS: -0.55523
• SlogP: -1.454
• Reactive groups: 0

Topological Properties

• Globularity: 0.0818976
• Sterimol/B1: 2.14182
• Sterimol/B2: 2.58486
• Sterimol/B3: 2.8761
• Sterimol/B4: 4.40399
• Sterimol/L: 9.77571

Surface and Volume Properties

• Accessible surface: 303.131
• Positive charged surface: 231.78
• Negative charged surface: 71.3507
• Volume: 124.375
• Hydrophobic surface: 160.334
• Hydrophilic surface: 142.797

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