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CHEMDIV-ZINC04961243

 MMsINC code: MMs00974346
Type: Neutral
Formula: C11H9BrN2O3
SMILES:   Brc1ccc(cc1)-c1noc(N)c1C(OC)=O
InChI:   InChI=1/C11H9BrN2O3/c1-16-11(15)8-9(14-17-10(8)13)6-2-4-7(12)5-3-6/h2-5H,13H2,1H3

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Potential Energy
Epot(MMFF94)=56.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.108 g/mol  logS: -3.93067  SlogP: 2.4729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081155  Sterimol/B1: 1.97199  Sterimol/B2: 2.47212  Sterimol/B3: 3.81959
  Sterimol/B4: 7.48311  Sterimol/L: 13.2277 
 
 Surface and Volume Properties
  Accessible surface: 460.821  Positive charged surface: 227.983  Negative charged surface: 232.839  Volume: 226.75
  Hydrophobic surface: 321.717  Hydrophilic surface: 139.104
 
 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.