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APOLLO-ZINC02569629

 MMsINC code: MMs00054460
Type: Tautomer
Formula: C8H11F3N2
SMILES:   FC(F)(F)c1n(cnc1)C(C)(C)C
InChI:   InChI=1/C8H11F3N2/c1-7(2,3)13-5-12-4-6(13)8(9,10)11/h4-5H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.184 g/mol  logS: -2.07421  SlogP: 3.2799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291551  Sterimol/B1: 3.22737  Sterimol/B2: 3.50431  Sterimol/B3: 3.87186
  Sterimol/B4: 4.16841  Sterimol/L: 9.45451 
 
 Surface and Volume Properties
  Accessible surface: 338.079  Positive charged surface: 194.675  Negative charged surface: 143.404  Volume: 164
  Hydrophobic surface: 190.194  Hydrophilic surface: 147.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Parent related molecule:


MMs00054459
APOLLO-ZINC02569629