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CHEMBRIDGE-ZINC03893094

 MMsINC code: MMs00756687
Type: Tautomer
Formula: C12H15F3N2
SMILES:   FC(F)(F)c1ccc(nc1)N1CC(CCC1)C
InChI:   InChI=1/C12H15F3N2/c1-9-3-2-6-17(8-9)11-5-4-10(7-16-11)12(13,14)15/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.26 g/mol  logS: -2.37788  SlogP: 3.6482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526279  Sterimol/B1: 2.30953  Sterimol/B2: 2.85957  Sterimol/B3: 3.083
  Sterimol/B4: 5.97806  Sterimol/L: 13.2335 
 
 Surface and Volume Properties
  Accessible surface: 439.944  Positive charged surface: 268.423  Negative charged surface: 171.521  Volume: 216.625
  Hydrophobic surface: 295.269  Hydrophilic surface: 144.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00756686
CHEMBRIDGE-ZINC03893094