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IFLAB-ZINC04174823

 MMsINC code: MMs02025546
Type: Neutral
Formula: C8H7F3N2
SMILES:   FC(F)(F)/C(=N\c1ccccc1)/N
InChI:   InChI=1/C8H7F3N2/c9-8(10,11)7(12)13-6-4-2-1-3-5-6/h1-5H,(H2,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.152 g/mol  logS: -2.87072  SlogP: 2.6575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137403  Sterimol/B1: 2.89904  Sterimol/B2: 3.4955  Sterimol/B3: 3.55099
  Sterimol/B4: 4.08741  Sterimol/L: 10.7325 
 
 Surface and Volume Properties
  Accessible surface: 344.772  Positive charged surface: 168.987  Negative charged surface: 175.785  Volume: 152.75
  Hydrophobic surface: 182.442  Hydrophilic surface: 162.33
 
 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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Ions/Tautomers related molecules: no related molecules available.