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IBS-ZINC01108807

 MMsINC code: MMs01761406
Type: Tautomer
Formula: C22H19FN4O3
SMILES:   Fc1ccc(cc1)/C(/O)=C/1\C(N(CCCn2ccnc2)C(=O)C\1=O)c1ncccc1
InChI:   InChI=1/C22H19FN4O3/c23-16-7-5-15(6-8-16)20(28)18-19(17-4-1-2-9-25-17)27(22(30)21(18)29)12-3-11-26-13-10-24-14-26/h1-2,4-10,13-14,19,28H,3,11-12H2/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.417 g/mol  logS: -3.5467  SlogP: 3.2911  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115142  Sterimol/B1: 2.82578  Sterimol/B2: 3.11167  Sterimol/B3: 5.34537
  Sterimol/B4: 8.75558  Sterimol/L: 17.7088 
 
 Surface and Volume Properties
  Accessible surface: 664.161  Positive charged surface: 424.397  Negative charged surface: 239.764  Volume: 372.125
  Hydrophobic surface: 533.108  Hydrophilic surface: 131.053
 
 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:


MMs01761403
IBS-ZINC01108807