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PUBCHEM-ZINC05576167

 MMsINC code: MMs03311971
Type: Neutral
Formula: C18H12BrN3O2
SMILES:   BrC=1C=CC2=NC(=O)C(=C2C=1)C=1C(=O)N(NC=1C)c1ccccc1
InChI:   InChI=1/C18H12BrN3O2/c1-10-15(18(24)22(21-10)12-5-3-2-4-6-12)16-13-9-11(19)7-8-14(13)20-17(16)23/h2-9,21H,1H3

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Potential Energy
Epot(MMFF94)=116.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.217 g/mol  logS: -5.72226  SlogP: 3.0471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928629  Sterimol/B1: 2.28891  Sterimol/B2: 3.36004  Sterimol/B3: 6.51553
  Sterimol/B4: 6.5567  Sterimol/L: 16.2163 
 
 Surface and Volume Properties
  Accessible surface: 561.182  Positive charged surface: 239.234  Negative charged surface: 321.948  Volume: 310.5
  Hydrophobic surface: 438.438  Hydrophilic surface: 122.744
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.