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NCID-ZINC01651373

 MMsINC code: MMs02290810
Type: Neutral
Formula: C19H16F3N3O4
SMILES:   FC(F)(F)c1cc2nc(NCc3cc(OC)c(OC)cc3)c(nc2cc1)C(O)=O
InChI:   InChI=1/C19H16F3N3O4/c1-28-14-6-3-10(7-15(14)29-2)9-23-17-16(18(26)27)24-12-5-4-11(19(20,21)22)8-13(12)25-17/h3-8H,9H2,1-2H3,(H,23,25)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.348 g/mol  logS: -3.83933  SlogP: 4.554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10011  Sterimol/B1: 2.36044  Sterimol/B2: 5.05956  Sterimol/B3: 6.08911
  Sterimol/B4: 6.77725  Sterimol/L: 18.8215 
 
 Surface and Volume Properties
  Accessible surface: 652.916  Positive charged surface: 396.152  Negative charged surface: 256.763  Volume: 337.75
  Hydrophobic surface: 387.433  Hydrophilic surface: 265.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02290811
NCID-ZINC01651373