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CHEMDIV-ZINC00213174

 MMsINC code: MMs00841127
Type: Tautomer
Formula: C16H17F3N4
SMILES:   FC(F)(F)c1nc(nc(c1)-c1ccccc1)N1CCN(CC1)C
InChI:   InChI=1/C16H17F3N4/c1-22-7-9-23(10-8-22)15-20-13(12-5-3-2-4-6-12)11-14(21-15)16(17,18)19/h2-6,11H,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.334 g/mol  logS: -4.46827  SlogP: 3.2257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296962  Sterimol/B1: 2.87056  Sterimol/B2: 3.32915  Sterimol/B3: 4.06709
  Sterimol/B4: 7.32255  Sterimol/L: 15.8153 
 
 Surface and Volume Properties
  Accessible surface: 547.259  Positive charged surface: 334.067  Negative charged surface: 207.206  Volume: 286.125
  Hydrophobic surface: 406.009  Hydrophilic surface: 141.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00841126
CHEMDIV-ZINC00213174