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ENAMINE-ZINC03200717

 MMsINC code: MMs01304265
Type: Neutral
Formula: C14H12F6N4
SMILES:   FC(F)(F)c1ccc(nc1)NCCNc1ncc(cc1)C(F)(F)F
InChI:   InChI=1/C14H12F6N4/c15-13(16,17)9-1-3-11(23-7-9)21-5-6-22-12-4-2-10(8-24-12)14(18,19)20/h1-4,7-8H,5-6H2,(H,21,23)(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.266 g/mol  logS: -2.99148  SlogP: 4.6612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00988451  Sterimol/B1: 2.37552  Sterimol/B2: 2.62161  Sterimol/B3: 2.81397
  Sterimol/B4: 4.68616  Sterimol/L: 18.6748 
 
 Surface and Volume Properties
  Accessible surface: 547.551  Positive charged surface: 251.508  Negative charged surface: 296.043  Volume: 273.875
  Hydrophobic surface: 245.781  Hydrophilic surface: 301.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01304266
ENAMINE-ZINC03200717