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IBS-ZINC04813188

 MMsINC code: MMs01897024
Type: Tautomer
Formula: C22H16FN3O4
SMILES:   Fc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/c1ccc(OC)cc1)c1ncccn1
InChI:   InChI=1/C22H16FN3O4/c1-30-16-9-5-14(6-10-16)19(27)17-18(13-3-7-15(23)8-4-13)26(21(29)20(17)28)22-24-11-2-12-25-22/h2-12,18,27H,1H3/b19-17+/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.385 g/mol  logS: -5.53642  SlogP: 3.3461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0877198  Sterimol/B1: 3.82606  Sterimol/B2: 4.36603  Sterimol/B3: 4.62332
  Sterimol/B4: 6.63916  Sterimol/L: 18.4479 
 
 Surface and Volume Properties
  Accessible surface: 625.087  Positive charged surface: 391.344  Negative charged surface: 233.743  Volume: 356.625
  Hydrophobic surface: 512.254  Hydrophilic surface: 112.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01897021
IBS-ZINC04813188