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APOLLO-ZINC02567193

 MMsINC code: MMs00054305
Type: Tautomer
Formula: C8H6F2N2
SMILES:   Fc1c2nc([nH]c2ccc1F)C
InChI:   InChI=1/C8H6F2N2/c1-4-11-6-3-2-5(9)7(10)8(6)12-4/h2-3H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.146 g/mol  logS: -2.38683  SlogP: 2.14952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144187  Sterimol/B1: 2.09872  Sterimol/B2: 2.51203  Sterimol/B3: 3.99555
  Sterimol/B4: 4.20063  Sterimol/L: 10.6598 
 
 Surface and Volume Properties
  Accessible surface: 333.125  Positive charged surface: 174.907  Negative charged surface: 158.218  Volume: 140.25
  Hydrophobic surface: 285.23  Hydrophilic surface: 47.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Parent related molecule:


MMs00054304
APOLLO-ZINC02567193