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CHEMBLOCK-ZINC00036340

 MMsINC code: MMs00487454
Type: Neutral
Formula: C13H8F5N3O
SMILES:   FC(F)(C(F)(F)F)c1nc2c(cc(OC)cc2)c(N)c1C#N
InChI:   InChI=1/C13H8F5N3O/c1-22-6-2-3-9-7(4-6)10(20)8(5-19)11(21-9)12(14,15)13(16,17)18/h2-4H,1H3,(H2,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.217 g/mol  logS: -4.00842  SlogP: 4.08278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022706  Sterimol/B1: 2.63766  Sterimol/B2: 2.64016  Sterimol/B3: 3.65148
  Sterimol/B4: 5.50428  Sterimol/L: 13.9333 
 
 Surface and Volume Properties
  Accessible surface: 466.776  Positive charged surface: 208.939  Negative charged surface: 252.301  Volume: 237.875
  Hydrophobic surface: 200.294  Hydrophilic surface: 266.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.