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PUBCHEM-ZINC06554449

 MMsINC code: MMs03793320
Type: Neutral
Formula: C20H16BrN3O
SMILES:   Brc1ccc(cc1)-c1nc(N)c(C#N)c(c1)-c1ccc(OCC)cc1
InChI:   InChI=1/C20H16BrN3O/c1-2-25-16-9-5-13(6-10-16)17-11-19(24-20(23)18(17)12-22)14-3-7-15(21)8-4-14/h3-11H,2H2,1H3,(H2,23,24)

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Potential Energy
Epot(MMFF94)=85.4435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.272 g/mol  logS: -6.79935  SlogP: 5.03068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244247  Sterimol/B1: 2.79469  Sterimol/B2: 3.41757  Sterimol/B3: 4.76212
  Sterimol/B4: 7.65951  Sterimol/L: 18.214 
 
 Surface and Volume Properties
  Accessible surface: 629.652  Positive charged surface: 316.233  Negative charged surface: 302.86  Volume: 340.875
  Hydrophobic surface: 462.867  Hydrophilic surface: 166.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.