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KEYORGANICS-ZINC04090014

 MMsINC code: MMs02122087
Type: Neutral
Formula: C18H12F3N5
SMILES:   FC(F)(F)c1cc(ccc1)-c1nc(nc(NC)c1C#N)-c1ccncc1
InChI:   InChI=1/C18H12F3N5/c1-23-17-14(10-22)15(12-3-2-4-13(9-12)18(19,20)21)25-16(26-17)11-5-7-24-8-6-11/h2-9H,1H3,(H,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.323 g/mol  logS: -5.62564  SlogP: 4.44928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367484  Sterimol/B1: 2.71251  Sterimol/B2: 3.30216  Sterimol/B3: 3.42787
  Sterimol/B4: 9.63059  Sterimol/L: 14.6714 
 
 Surface and Volume Properties
  Accessible surface: 572.162  Positive charged surface: 313.204  Negative charged surface: 249.322  Volume: 306.75
  Hydrophobic surface: 351.423  Hydrophilic surface: 220.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.