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ASINEX-ZINC00906059

 MMsINC code: MMs00214969
Type: Tautomer
Formula: C22H19FN4O3
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=O)c1cccnc1
InChI:   InChI=1/C22H19FN4O3/c23-17-6-4-15(5-7-17)20(28)18-19(16-3-1-8-24-13-16)27(22(30)21(18)29)11-2-10-26-12-9-25-14-26/h1,3-9,12-14,19,28H,2,10-11H2/b20-18+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.417 g/mol  logS: -3.39378  SlogP: 3.2911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.092588  Sterimol/B1: 2.45309  Sterimol/B2: 3.22838  Sterimol/B3: 4.90779
  Sterimol/B4: 8.43625  Sterimol/L: 17.7522 
 
 Surface and Volume Properties
  Accessible surface: 635.135  Positive charged surface: 411.208  Negative charged surface: 223.928  Volume: 370
  Hydrophobic surface: 493.936  Hydrophilic surface: 141.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00214966
ASINEX-ZINC00906059