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PUBCHEM-ZINC05401793

 MMsINC code: MMs03258206
Type: Neutral
Formula: C12H10F3N3O
SMILES:   FC(F)(F)c1ccccc1C(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C12H10F3N3O/c1-7-6-10(18-17-7)16-11(19)8-4-2-3-5-9(8)12(13,14)15/h2-6H,1H3,(H2,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.226 g/mol  logS: -3.47211  SlogP: 3.30072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122495  Sterimol/B1: 2.63222  Sterimol/B2: 2.64509  Sterimol/B3: 3.81083
  Sterimol/B4: 5.03113  Sterimol/L: 14.4649 
 
 Surface and Volume Properties
  Accessible surface: 450.587  Positive charged surface: 214.131  Negative charged surface: 236.456  Volume: 218.75
  Hydrophobic surface: 258.095  Hydrophilic surface: 192.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.