NCID-ZINC04430556

MMsINC code: MMs02388281

• Type: Neutral
• Formula: C₇H₃F₃N₂
• SMILES: Fc1cc(F)c2[nH]cnc2c1F
• InChI: InChI=1/C7H3F3N2/c8-3-1-4(9)6-7(5(3)10)12-2-11-6/h1-2H,(H,11,12)

Potential Energy
Epot(MMFF94)=16.7794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 172.109 g/mol
• logS: -2.68952
• SlogP: 1.9802
• Reactive groups: 0

Topological Properties

• Globularity: 2.66559e-07
• Sterimol/B1: 2.097
• Sterimol/B2: 2.09899
• Sterimol/B3: 3.33146
• Sterimol/B4: 5.0801
• Sterimol/L: 9.82925

Surface and Volume Properties

• Accessible surface: 301.714
• Positive charged surface: 153.446
• Negative charged surface: 148.268
• Volume: 126
• Hydrophobic surface: 250.478
• Hydrophilic surface: 51.236

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• 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