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KEYORGANICS-ZINC01404511

 MMsINC code: MMs02108742
Type: Neutral
Formula: C18H12F3N3O
SMILES:   FC(F)(F)c1nc2c(nc1C(C#N)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C18H12F3N3O/c1-25-12-8-6-11(7-9-12)13(10-22)16-17(18(19,20)21)24-15-5-3-2-4-14(15)23-16/h2-9,13H,1H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.308 g/mol  logS: -4.15171  SlogP: 4.62418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121998  Sterimol/B1: 2.47803  Sterimol/B2: 3.07756  Sterimol/B3: 6.29926
  Sterimol/B4: 7.59645  Sterimol/L: 14.3955 
 
 Surface and Volume Properties
  Accessible surface: 542.057  Positive charged surface: 271.078  Negative charged surface: 270.978  Volume: 294.625
  Hydrophobic surface: 357.726  Hydrophilic surface: 184.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.