APOLLO-ZINC02386504

MMsINC code: MMs00052045

• Type: Neutral
• Formula: C₅H₄F₃N₂+
• SMILES: Fc1c(N)c(F)c[nH+]c1F
• InChI: InChI=1/C5H3F3N2/c6-2-1-10-5(8)3(7)4(2)9/h1H,(H2,9,10)/p+1

Potential Energy
Epot(MMFF94)=36.0709 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 149.095 g/mol
• logS: -1.01943
• SlogP: 0.5002
• Reactive groups: 0

Topological Properties

• Globularity: 5.87295e-08
• Sterimol/B1: 2.09734
• Sterimol/B2: 2.09788
• Sterimol/B3: 2.60376
• Sterimol/B4: 5.12416
• Sterimol/L: 8.41575

Surface and Volume Properties

• Accessible surface: 281.145
• Positive charged surface: 171.993
• Negative charged surface: 109.152
• Volume: 108.25
• Hydrophobic surface: 154.476
• Hydrophilic surface: 126.669

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