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APOLLO-ZINC02539762

 MMsINC code: MMs00053054
Type: Tautomer
Formula: C7H8F3N3
SMILES:   FC(F)(F)c1cc(N)c(nc1)NC
InChI:   InChI=1/C7H8F3N3/c1-12-6-5(11)2-4(3-13-6)7(8,9)10/h2-3H,11H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.156 g/mol  logS: -1.01189  SlogP: 2.0358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033295  Sterimol/B1: 2.37552  Sterimol/B2: 2.76719  Sterimol/B3: 2.81473
  Sterimol/B4: 5.59565  Sterimol/L: 11.0805 
 
 Surface and Volume Properties
  Accessible surface: 355.905  Positive charged surface: 218.404  Negative charged surface: 137.502  Volume: 152.25
  Hydrophobic surface: 167.056  Hydrophilic surface: 188.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00053053
APOLLO-ZINC02539762