ALFAAESAR-ZINC04240288

MMsINC code: MMs00024555

• Type: Neutral
• Formula: C₇H₁₀FN₂+
• SMILES: Fc1cccc(N)c1C[NH3+]
• InChI: InChI=1/C7H9FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,4,9-10H2/p+1

Potential Energy
Epot(MMFF94)=16.389 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 141.169 g/mol
• logS: -1.04127
• SlogP: 0.4162
• Reactive groups: 0

Topological Properties

• Globularity: 0.1
• Sterimol/B1: 2.44894
• Sterimol/B2: 2.86272
• Sterimol/B3: 3.89952
• Sterimol/B4: 4.55729
• Sterimol/L: 9.86189

Surface and Volume Properties

• Accessible surface: 317.483
• Positive charged surface: 222.145
• Negative charged surface: 95.3373
• Volume: 138.5
• Hydrophobic surface: 191.671
• Hydrophilic surface: 125.812

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 0
• Basic groups: 1
• 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