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CHEMDIV-ZINC00617414

 MMsINC code: MMs00855675
Type: Tautomer
Formula: C17H15F3N2
SMILES:   FC(F)(F)c1nc2c(n1Cc1cc(ccc1C)C)cccc2
InChI:   InChI=1/C17H15F3N2/c1-11-7-8-12(2)13(9-11)10-22-15-6-4-3-5-14(15)21-16(22)17(18,19)20/h3-9H,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.315 g/mol  logS: -5.3027  SlogP: 5.29814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122051  Sterimol/B1: 2.58492  Sterimol/B2: 4.36786  Sterimol/B3: 5.35425
  Sterimol/B4: 5.46916  Sterimol/L: 13.7702 
 
 Surface and Volume Properties
  Accessible surface: 482.779  Positive charged surface: 238.719  Negative charged surface: 244.06  Volume: 272.125
  Hydrophobic surface: 368.446  Hydrophilic surface: 114.333
 
 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:


MMs00855674
CHEMDIV-ZINC00617414