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KEYORGANICS-ZINC01391398

 MMsINC code: MMs02099920
Type: Neutral
Formula: C14H9F3N2O2
SMILES:   FC(F)(F)c1cc(Oc2ccc(OC)cc2)c(nc1)C#N
InChI:   InChI=1/C14H9F3N2O2/c1-20-10-2-4-11(5-3-10)21-13-6-9(14(15,16)17)8-19-12(13)7-18/h2-6,8H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.232 g/mol  logS: -3.52023  SlogP: 4.08448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994141  Sterimol/B1: 2.8397  Sterimol/B2: 3.94716  Sterimol/B3: 4.24799
  Sterimol/B4: 6.81122  Sterimol/L: 13.5851 
 
 Surface and Volume Properties
  Accessible surface: 488.952  Positive charged surface: 255.653  Negative charged surface: 233.299  Volume: 242.25
  Hydrophobic surface: 274.922  Hydrophilic surface: 214.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.