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KEYORGANICS-ZINC03469799

 MMsINC code: MMs02113817
Type: Tautomer
Formula: C22H19FN6O2
SMILES:   Fc1ccc(cc1)\C=N/NC(=O)/C(/NC(=O)c1ccccc1)=C\Nc1nc(ccn1)C
InChI:   InChI=1/C22H19FN6O2/c1-15-11-12-24-22(27-15)25-14-19(28-20(30)17-5-3-2-4-6-17)21(31)29-26-13-16-7-9-18(23)10-8-16/h2-14H,1H3,(H,28,30)(H,29,31)(H,24,25,27)/b19-14+,26-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.432 g/mol  logS: -5.75261  SlogP: 2.75772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938737  Sterimol/B1: 3.9935  Sterimol/B2: 4.22507  Sterimol/B3: 5.25835
  Sterimol/B4: 9.21826  Sterimol/L: 17.9035 
 
 Surface and Volume Properties
  Accessible surface: 697.775  Positive charged surface: 392.652  Negative charged surface: 305.123  Volume: 386.375
  Hydrophobic surface: 568.558  Hydrophilic surface: 129.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02113816
KEYORGANICS-ZINC03469799