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ASINEX-ZINC04453049

 MMsINC code: MMs00336948
Type: Neutral
Formula: C21H19N3O4
SMILES:   O(C(C(O)=O)C)c1ccc(cc1OCC)\C=C(/C#N)\c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H19N3O4/c1-3-27-19-11-14(8-9-18(19)28-13(2)21(25)26)10-15(12-22)20-23-16-6-4-5-7-17(16)24-20/h4-11,13H,3H2,1-2H3,(H,23,24)(H,25,26)/b15-10+/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -5.02166  SlogP: 3.87768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256591  Sterimol/B1: 2.46657  Sterimol/B2: 2.82612  Sterimol/B3: 3.45944
  Sterimol/B4: 9.48787  Sterimol/L: 19.5877 
 
 Surface and Volume Properties
  Accessible surface: 672.584  Positive charged surface: 399.79  Negative charged surface: 272.794  Volume: 354
  Hydrophobic surface: 437.126  Hydrophilic surface: 235.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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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Ions/Tautomers related molecules


MMs00336949
ASINEX-ZINC04453049