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PUBCHEM-ZINC03605881

 MMsINC code: MMs03020266
Type: Neutral
Formula: C18H15BrN6O
SMILES:   Brc1cc(Cc2nc(nc(n2)N)Nc2ccc(cc2)C#N)c(OC)cc1
InChI:   InChI=1/C18H15BrN6O/c1-26-15-7-4-13(19)8-12(15)9-16-23-17(21)25-18(24-16)22-14-5-2-11(10-20)3-6-14/h2-8H,9H2,1H3,(H3,21,22,23,24,25)

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Potential Energy
Epot(MMFF94)=21.1507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.263 g/mol  logS: -6.12133  SlogP: 3.43095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950068  Sterimol/B1: 2.19712  Sterimol/B2: 3.86959  Sterimol/B3: 4.19725
  Sterimol/B4: 8.88512  Sterimol/L: 18.0124 
 
 Surface and Volume Properties
  Accessible surface: 647.153  Positive charged surface: 378.365  Negative charged surface: 268.788  Volume: 340.75
  Hydrophobic surface: 438.176  Hydrophilic surface: 208.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.