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PUBCHEM-ZINC01292835

 MMsINC code: MMs02795768
Type: Neutral
Formula: C16H13BrN4O
SMILES:   Brc1cc2c(ncnc2Nc2cc(NC(=O)C)ccc2)cc1
InChI:   InChI=1/C16H13BrN4O/c1-10(22)20-12-3-2-4-13(8-12)21-16-14-7-11(17)5-6-15(14)18-9-19-16/h2-9H,1H3,(H,20,22)(H,18,19,21)

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Potential Energy
Epot(MMFF94)=75.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.211 g/mol  logS: -5.36584  SlogP: 4.0943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024393  Sterimol/B1: 2.47672  Sterimol/B2: 3.52775  Sterimol/B3: 4.25607
  Sterimol/B4: 7.04414  Sterimol/L: 15.8625 
 
 Surface and Volume Properties
  Accessible surface: 555.581  Positive charged surface: 283.352  Negative charged surface: 267.113  Volume: 292.625
  Hydrophobic surface: 429.948  Hydrophilic surface: 125.633
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.