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CHEMBRIDGE-ZINC03898121

 MMsINC code: MMs00756924
Type: Neutral
Formula: C12H8BrN3O3
SMILES:   Brc1cc([N+](=O)[O-])ccc1NC(=O)c1cccnc1
InChI:   InChI=1/C12H8BrN3O3/c13-10-6-9(16(18)19)3-4-11(10)15-12(17)8-2-1-5-14-7-8/h1-7H,(H,15,17)

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Potential Energy
Epot(MMFF94)=84.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.118 g/mol  logS: -3.97735  SlogP: 3.0046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123054  Sterimol/B1: 2.35795  Sterimol/B2: 2.8178  Sterimol/B3: 2.86727
  Sterimol/B4: 6.06559  Sterimol/L: 15.6311 
 
 Surface and Volume Properties
  Accessible surface: 467.177  Positive charged surface: 197.598  Negative charged surface: 269.579  Volume: 239.625
  Hydrophobic surface: 339.257  Hydrophilic surface: 127.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.