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APOLLO-ZINC02576657

 MMsINC code: MMs00055083
Type: Tautomer
Formula: C8H10F3N3
SMILES:   FC(F)(F)c1cc(N)cnc1N(C)C
InChI:   InChI=1/C8H10F3N3/c1-14(2)7-6(8(9,10)11)3-5(12)4-13-7/h3-4H,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.183 g/mol  logS: -1.14284  SlogP: 2.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159811  Sterimol/B1: 2.36755  Sterimol/B2: 3.44675  Sterimol/B3: 4.78577
  Sterimol/B4: 5.40753  Sterimol/L: 10.5707 
 
 Surface and Volume Properties
  Accessible surface: 369.975  Positive charged surface: 254.179  Negative charged surface: 115.795  Volume: 172.25
  Hydrophobic surface: 215.747  Hydrophilic surface: 154.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00055082
APOLLO-ZINC02576657