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PUBCHEM-ZINC06469658

 MMsINC code: MMs03751181
Type: Neutral
Formula: C21H16F3N3O2
SMILES:   FC(F)(F)Oc1ccc(cc1)-c1c(-c2ccc(OC)cc2)c(nc(N)c1C#N)C
InChI:   InChI=1/C21H16F3N3O2/c1-12-18(13-3-7-15(28-2)8-4-13)19(17(11-25)20(26)27-12)14-5-9-16(10-6-14)29-21(22,23)24/h3-10H,1-2H3,(H2,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.372 g/mol  logS: -6.91567  SlogP: 5.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135153  Sterimol/B1: 2.93548  Sterimol/B2: 3.19375  Sterimol/B3: 4.43514
  Sterimol/B4: 9.31406  Sterimol/L: 13.9083 
 
 Surface and Volume Properties
  Accessible surface: 610.02  Positive charged surface: 346.386  Negative charged surface: 261.692  Volume: 349.5
  Hydrophobic surface: 345.858  Hydrophilic surface: 264.162
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.