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CHEMBRIDGE-ZINC02813375

 MMsINC code: MMs00717594
Type: Tautomer
Formula: C21H20F3N3
SMILES:   FC(F)(F)c1c2nc(cc(N3CCN(CC3)C)c2ccc1)-c1ccccc1
InChI:   InChI=1/C21H20F3N3/c1-26-10-12-27(13-11-26)19-14-18(15-6-3-2-4-7-15)25-20-16(19)8-5-9-17(20)21(22,23)24/h2-9,14H,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.406 g/mol  logS: -5.39929  SlogP: 4.9839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615853  Sterimol/B1: 3.57839  Sterimol/B2: 3.59437  Sterimol/B3: 5.33329
  Sterimol/B4: 7.88737  Sterimol/L: 15.0969 
 
 Surface and Volume Properties
  Accessible surface: 597.289  Positive charged surface: 356.898  Negative charged surface: 231.536  Volume: 342.875
  Hydrophobic surface: 477.951  Hydrophilic surface: 119.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00717593
CHEMBRIDGE-ZINC02813375