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PUBCHEM-ZINC05933187

 MMsINC code: MMs03451117
Type: Neutral
Formula: C16H9F3N6O
SMILES:   Fc1cc(F)cc(F)c1Oc1nc(nc(n1)N)Nc1ccc(cc1)C#N
InChI:   InChI=1/C16H9F3N6O/c17-9-5-11(18)13(12(19)6-9)26-16-24-14(21)23-15(25-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H3,21,22,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.17803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.283 g/mol  logS: -6.6152  SlogP: 3.27868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483906  Sterimol/B1: 3.07042  Sterimol/B2: 3.54087  Sterimol/B3: 4.10574
  Sterimol/B4: 5.20861  Sterimol/L: 18.5833 
 
 Surface and Volume Properties
  Accessible surface: 575.832  Positive charged surface: 292.557  Negative charged surface: 283.275  Volume: 289.625
  Hydrophobic surface: 359.565  Hydrophilic surface: 216.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.