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PUBCHEM-ZINC05930700

 MMsINC code: MMs03449322
Type: Neutral
Formula: C19H16BrN5
SMILES:   Brc1cc(C)c(Nc2nc(ncc2)Nc2ccc(cc2)C#N)c(c1)C
InChI:   InChI=1/C19H16BrN5/c1-12-9-15(20)10-13(2)18(12)24-17-7-8-22-19(25-17)23-16-5-3-14(11-21)4-6-16/h3-10H,1-2H3,(H2,22,23,24,25)

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Potential Energy
Epot(MMFF94)=65.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.276 g/mol  logS: -6.20364  SlogP: 5.21482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650247  Sterimol/B1: 2.12981  Sterimol/B2: 3.21945  Sterimol/B3: 4.33768
  Sterimol/B4: 6.8099  Sterimol/L: 19.9291 
 
 Surface and Volume Properties
  Accessible surface: 621.983  Positive charged surface: 327.961  Negative charged surface: 294.022  Volume: 340.875
  Hydrophobic surface: 475.099  Hydrophilic surface: 146.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.