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CHEMBRIDGE-ZINC04856532

 MMsINC code: MMs00803720
Type: Tautomer
Formula: C15H13F3N2
SMILES:   FC(F)(F)c1ccc(nc1)N1CCc2c(C1)cccc2
InChI:   InChI=1/C15H13F3N2/c16-15(17,18)13-5-6-14(19-9-13)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.277 g/mol  logS: -3.37373  SlogP: 4.24097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341728  Sterimol/B1: 2.79527  Sterimol/B2: 2.98701  Sterimol/B3: 3.85307
  Sterimol/B4: 4.47606  Sterimol/L: 15.2124 
 
 Surface and Volume Properties
  Accessible surface: 477.987  Positive charged surface: 252.627  Negative charged surface: 225.36  Volume: 243.125
  Hydrophobic surface: 354.31  Hydrophilic surface: 123.677
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00803719
CHEMBRIDGE-ZINC04856532