IBS-ZINC00549515

MMsINC code: MMs01753640

• Type: Neutral
• Formula: C₇H₄F₃N₃
• SMILES: FC(F)(F)c1nc2-c(n1)c[nH]cc2
• InChI: InChI=1/C7H4F3N3/c8-7(9,10)6-12-4-1-2-11-3-5(4)13-6/h1-3,11H

Potential Energy
Epot(MMFF94)=43.0103 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 187.124 g/mol
• logS: -1.43481
• SlogP: 2.2398
• Reactive groups: 0

Topological Properties

• Globularity: 0.0246417
• Sterimol/B1: 2.5638
• Sterimol/B2: 2.63666
• Sterimol/B3: 2.6396
• Sterimol/B4: 5.35907
• Sterimol/L: 10.3271

Surface and Volume Properties

• Accessible surface: 331.788
• Positive charged surface: 126.434
• Negative charged surface: 205.354
• Volume: 139
• Hydrophobic surface: 150.818
• Hydrophilic surface: 180.97

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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