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KEYORGANICS-ZINC01391233

 MMsINC code: MMs02099780
Type: Neutral
Formula: C19H12Cl3F3N6O
SMILES:   Clc1cc(Cl)ccc1OCc1[nH]nc(n1)-c1cnn(c1C)-c1ncc(cc1Cl)C(F)(F)F
InChI:   InChI=1/C19H12Cl3F3N6O/c1-9-12(7-27-31(9)18-14(22)4-10(6-26-18)19(23,24)25)17-28-16(29-30-17)8-32-15-3-2-11(20)5-13(15)21/h2-7H,8H2,1H3,(H,28,29,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.699 g/mol  logS: -7.09898  SlogP: 6.49672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0038783  Sterimol/B1: 2.51178  Sterimol/B2: 2.8372  Sterimol/B3: 3.55407
  Sterimol/B4: 6.73746  Sterimol/L: 23.5552 
 
 Surface and Volume Properties
  Accessible surface: 708.059  Positive charged surface: 304.353  Negative charged surface: 398.032  Volume: 382.625
  Hydrophobic surface: 519.615  Hydrophilic surface: 188.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.