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CHEMBRIDGE-ZINC04858536

 MMsINC code: MMs00804426
Type: Neutral
Formula: C14H13F3N2
SMILES:   FC(F)(F)c1ccc(nc1)NCCc1ccccc1
InChI:   InChI=1/C14H13F3N2/c15-14(16,17)12-6-7-13(19-10-12)18-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.266 g/mol  logS: -3.12038  SlogP: 4.06647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614601  Sterimol/B1: 2.63186  Sterimol/B2: 3.6171  Sterimol/B3: 3.61953
  Sterimol/B4: 4.72046  Sterimol/L: 15.7967 
 
 Surface and Volume Properties
  Accessible surface: 487.824  Positive charged surface: 247.11  Negative charged surface: 240.715  Volume: 238.625
  Hydrophobic surface: 335.134  Hydrophilic surface: 152.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs00804427
CHEMBRIDGE-ZINC04858536