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PUBCHEM-ZINC02790975

 MMsINC code: MMs02927468
Type: Neutral
Formula: C12H10F4N4O
SMILES:   FC(F)C1=Nc2n(nc(c2)C(=O)NCC=C)C(=C1)C(F)F
InChI:   InChI=1/C12H10F4N4O/c1-2-3-17-12(21)7-5-9-18-6(10(13)14)4-8(11(15)16)20(9)19-7/h2,4-5,10-11H,1,3H2,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.231 g/mol  logS: -3.05354  SlogP: 3.0959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208044  Sterimol/B1: 2.26403  Sterimol/B2: 3.20288  Sterimol/B3: 4.17722
  Sterimol/B4: 5.15467  Sterimol/L: 15.8255 
 
 Surface and Volume Properties
  Accessible surface: 506.602  Positive charged surface: 228.486  Negative charged surface: 278.116  Volume: 240.875
  Hydrophobic surface: 209.043  Hydrophilic surface: 297.559
 
 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.