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ENAMINE-ZINC05447242

 MMsINC code: MMs01615319
Type: Neutral
Formula: C22H14F3N3O2
SMILES:   FC(F)(F)c1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/Nc1ncccc1
InChI:   InChI=1/C22H14F3N3O2/c23-22(24,25)17-9-3-4-10-18(17)28-20(29)15-8-2-1-7-14(15)16(21(28)30)13-27-19-11-5-6-12-26-19/h1-13H,(H,26,27)/b16-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.367 g/mol  logS: -5.74122  SlogP: 5.0519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917606  Sterimol/B1: 2.81638  Sterimol/B2: 3.93047  Sterimol/B3: 4.81498
  Sterimol/B4: 9.98833  Sterimol/L: 15.5906 
 
 Surface and Volume Properties
  Accessible surface: 605.078  Positive charged surface: 290.029  Negative charged surface: 315.049  Volume: 349
  Hydrophobic surface: 456.943  Hydrophilic surface: 148.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01615320
ENAMINE-ZINC05447242