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APOLLO-ZINC02386531

 MMsINC code: MMs00052063
Type: Tautomer
Formula: C5H4F2N2
SMILES:   Fc1cncc(F)c1N
InChI:   InChI=1/C5H4F2N2/c6-3-1-9-2-4(7)5(3)8/h1-2H,(H2,8,9)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.097 g/mol  logS: -0.43758  SlogP: 0.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.65743e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09816  Sterimol/B3: 2.7252
  Sterimol/B4: 5.03291  Sterimol/L: 7.9453 
 
 Surface and Volume Properties
  Accessible surface: 266.211  Positive charged surface: 174.885  Negative charged surface: 91.3257  Volume: 102
  Hydrophobic surface: 193.071  Hydrophilic surface: 73.14
 
 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:


MMs00052062
APOLLO-ZINC02386531