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ACROSORGANICS-ZINC00120203

 MMsINC code: MMs00004252
Type: Neutral
Formula: C10H5F6N
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)CC#N
InChI:   InChI=1/C10H5F6N/c11-9(12,13)7-3-6(1-2-17)4-8(5-7)10(14,15)16/h3-5H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.145 g/mol  logS: -3.91038  SlogP: 4.41325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126693  Sterimol/B1: 2.51476  Sterimol/B2: 3.77634  Sterimol/B3: 4.01038
  Sterimol/B4: 6.16975  Sterimol/L: 10.202 
 
 Surface and Volume Properties
  Accessible surface: 398.034  Positive charged surface: 108.641  Negative charged surface: 289.393  Volume: 182.625
  Hydrophobic surface: 113.159  Hydrophilic surface: 284.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.