NCID-ZINC04430556

MMsINC code: MMs02388282

• Type: Tautomer
• Formula: C₇H₄F₃N₂+
• SMILES: Fc1cc(F)c2[nH+]c[nH]c2c1F
• InChI: InChI=1/C7H3F3N2/c8-3-1-4(9)6-7(5(3)10)12-2-11-6/h1-2H,(H,11,12)/p+1

Potential Energy
Epot(MMFF94)=22.0838 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 173.117 g/mol
• logS: -2.66513
• SlogP: 1.3993
• Reactive groups: 0

Topological Properties

• Globularity: 2.14086e-08
• Sterimol/B1: 2.09725
• Sterimol/B2: 2.09749
• Sterimol/B3: 3.53434
• Sterimol/B4: 5.00393
• Sterimol/L: 9.75112

Surface and Volume Properties

• Accessible surface: 308.008
• Positive charged surface: 183.11
• Negative charged surface: 124.898
• Volume: 129.25
• Hydrophobic surface: 175.166
• Hydrophilic surface: 132.842

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