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CHEMBLOCK-ZINC00076130

 MMsINC code: MMs00494041
Type: Tautomer
Formula: C17H15F3N2
SMILES:   FC(F)(F)c1cc2n(CCc3ccccc3)c(nc2cc1)C
InChI:   InChI=1/C17H15F3N2/c1-12-21-15-8-7-14(17(18,19)20)11-16(15)22(12)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.315 g/mol  logS: -4.5768  SlogP: 5.18409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319132  Sterimol/B1: 2.39208  Sterimol/B2: 2.67819  Sterimol/B3: 2.9921
  Sterimol/B4: 8.52914  Sterimol/L: 14.6467 
 
 Surface and Volume Properties
  Accessible surface: 523.023  Positive charged surface: 240.726  Negative charged surface: 282.297  Volume: 279.375
  Hydrophobic surface: 393.281  Hydrophilic surface: 129.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00494040
CHEMBLOCK-ZINC00076130