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KEYORGANICS-ZINC03883311

 MMsINC code: MMs02113975
Type: Neutral
Formula: C8H6F3N3
SMILES:   FC(F)(F)c1cc2c([nH]nc2N)cc1
InChI:   InChI=1/C8H6F3N3/c9-8(10,11)4-1-2-6-5(3-4)7(12)14-13-6/h1-3H,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.151 g/mol  logS: -2.75629  SlogP: 2.4754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251683  Sterimol/B1: 2.63747  Sterimol/B2: 2.63868  Sterimol/B3: 3.29884
  Sterimol/B4: 5.05162  Sterimol/L: 10.4543 
 
 Surface and Volume Properties
  Accessible surface: 350.331  Positive charged surface: 150.172  Negative charged surface: 194.348  Volume: 153.75
  Hydrophobic surface: 109.778  Hydrophilic surface: 240.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.