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PUBCHEM-ZINC06091236

 MMsINC code: MMs03537218
Type: Neutral
Formula: C11H5Cl2F3N4
SMILES:   Clc1cc(cc(Cl)c1-n1nc(N)c(c1)C#N)C(F)(F)F
InChI:   InChI=1/C11H5Cl2F3N4/c12-7-1-6(11(14,15)16)2-8(13)9(7)20-4-5(3-17)10(18)19-20/h1-2,4H,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.089 g/mol  logS: -4.44699  SlogP: 3.96328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436487  Sterimol/B1: 2.62518  Sterimol/B2: 3.41381  Sterimol/B3: 3.50688
  Sterimol/B4: 5.68818  Sterimol/L: 13.7609 
 
 Surface and Volume Properties
  Accessible surface: 470.261  Positive charged surface: 149.287  Negative charged surface: 320.974  Volume: 234.375
  Hydrophobic surface: 198.992  Hydrophilic surface: 271.269
 
 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.