NCID-ZINC01595331

MMsINC code: MMs02249662

• Type: Tautomer
• Formula: C₈H₅F₃N₂
• SMILES: FC(F)(F)c1cc2[nH]cnc2cc1
• InChI: InChI=1/C8H5F3N2/c9-8(10,11)5-1-2-6-7(3-5)13-4-12-6/h1-4H,(H,12,13)

Potential Energy
Epot(MMFF94)=33.648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 186.136 g/mol
• logS: -2.86113
• SlogP: 2.8932
• Reactive groups: 0

Topological Properties

• Globularity: 0.0276384
• Sterimol/B1: 2.63712
• Sterimol/B2: 2.64001
• Sterimol/B3: 3.04014
• Sterimol/B4: 4.80542
• Sterimol/L: 10.885

Surface and Volume Properties

• Accessible surface: 331.314
• Positive charged surface: 151.493
• Negative charged surface: 179.82
• Volume: 143.75
• Hydrophobic surface: 172.655
• Hydrophilic surface: 158.659

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