TYGER-ZINC01442868

MMsINC code: MMs03950196

• Type: Neutral
• Formula: C₇H₅F₃N₂
• SMILES: Fc1cc(F)c(F)cc1C(N)=N
• InChI: InChI=1/C7H5F3N2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H3,11,12)

Potential Energy
Epot(MMFF94)=19.7875 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 174.125 g/mol
• logS: -2.7227
• SlogP: 1.38797
• Reactive groups: 0

Topological Properties

• Globularity: 2.94063e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09783
• Sterimol/B3: 2.79746
• Sterimol/B4: 5.12268
• Sterimol/L: 10.1292

Surface and Volume Properties

• Accessible surface: 311.587
• Positive charged surface: 152.659
• Negative charged surface: 158.927
• Volume: 134
• Hydrophobic surface: 202.118
• Hydrophilic surface: 109.469

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 0
• 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