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KEYORGANICS-ZINC01386814

 MMsINC code: MMs02096797
Type: Neutral
Formula: C17H16FN3O2
SMILES:   Fc1ccc(cc1)CNc1ncnc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C17H16FN3O2/c1-22-15-7-13-14(8-16(15)23-2)20-10-21-17(13)19-9-11-3-5-12(18)6-4-11/h3-8,10H,9H2,1-2H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.332 g/mol  logS: -4.40578  SlogP: 3.6646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513547  Sterimol/B1: 2.56359  Sterimol/B2: 3.61085  Sterimol/B3: 3.62803
  Sterimol/B4: 9.33995  Sterimol/L: 16.7173 
 
 Surface and Volume Properties
  Accessible surface: 568.25  Positive charged surface: 397.058  Negative charged surface: 164.94  Volume: 290
  Hydrophobic surface: 471.004  Hydrophilic surface: 97.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.