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ASINEX-ZINC04475883

 MMsINC code: MMs00339648
Type: Neutral
Formula: C12H10F3NO
SMILES:   FC(F)(F)C(=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C12H10F3NO/c1-2-7-4-3-5-8-9(6-16-10(7)8)11(17)12(13,14)15/h3-6,16H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.212 g/mol  logS: -3.73837  SlogP: 3.89517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527967  Sterimol/B1: 2.16764  Sterimol/B2: 2.43288  Sterimol/B3: 3.49959
  Sterimol/B4: 6.34933  Sterimol/L: 12.3912 
 
 Surface and Volume Properties
  Accessible surface: 408.609  Positive charged surface: 171.219  Negative charged surface: 231.981  Volume: 201.875
  Hydrophobic surface: 215.112  Hydrophilic surface: 193.497
 
 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.