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CHEMDIV-ZINC04053964

 MMsINC code: MMs00924186
Type: Tautomer
Formula: C16H16F3N3
SMILES:   FC(F)(F)c1ccc(nc1)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C16H16F3N3/c17-16(18,19)13-6-7-15(20-12-13)22-10-8-21(9-11-22)14-4-2-1-3-5-14/h1-7,12H,8-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.319 g/mol  logS: -3.29255  SlogP: 3.7385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330341  Sterimol/B1: 2.86616  Sterimol/B2: 2.98066  Sterimol/B3: 3.57139
  Sterimol/B4: 3.60911  Sterimol/L: 17.1088 
 
 Surface and Volume Properties
  Accessible surface: 519.564  Positive charged surface: 295.626  Negative charged surface: 223.938  Volume: 273.5
  Hydrophobic surface: 380.126  Hydrophilic surface: 139.438
 
 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:


MMs00924185
CHEMDIV-ZINC04053964