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ENAMINE-ZINC05901693

 MMsINC code: MMs01644906
Type: Neutral
Formula: C20H14F3N3O2
SMILES:   FC(F)(F)c1[nH]nc(c1-c1nc2c(cc1)cccc2)-c1c(cc(O)cc1O)C
InChI:   InChI=1/C20H14F3N3O2/c1-10-8-12(27)9-15(28)16(10)18-17(19(26-25-18)20(21,22)23)14-7-6-11-4-2-3-5-13(11)24-14/h2-9,27-28H,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.345 g/mol  logS: -6.15931  SlogP: 5.34182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134806  Sterimol/B1: 2.48374  Sterimol/B2: 5.40978  Sterimol/B3: 5.83901
  Sterimol/B4: 6.31717  Sterimol/L: 14.1078 
 
 Surface and Volume Properties
  Accessible surface: 572.375  Positive charged surface: 292.655  Negative charged surface: 274.716  Volume: 326
  Hydrophobic surface: 342.433  Hydrophilic surface: 229.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.