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PUBCHEM-ZINC00236438

 MMsINC code: MMs02643299
Type: Neutral
Formula: C11H9F3N2O
SMILES:   FC(F)(F)C=1NC(=O)c2c(N=1)c(cc(c2)C)C
InChI:   InChI=1/C11H9F3N2O/c1-5-3-6(2)8-7(4-5)9(17)16-10(15-8)11(12,13)14/h3-4H,1-2H3,(H,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.2 g/mol  logS: -3.90883  SlogP: 3.05904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030078  Sterimol/B1: 2.63651  Sterimol/B2: 2.63981  Sterimol/B3: 4.18491
  Sterimol/B4: 5.61793  Sterimol/L: 12.0188 
 
 Surface and Volume Properties
  Accessible surface: 412.626  Positive charged surface: 192.775  Negative charged surface: 219.851  Volume: 197.75
  Hydrophobic surface: 228.184  Hydrophilic surface: 184.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.