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CHEMBRIDGE-ZINC00187377

 MMsINC code: MMs00594093
Type: Neutral
Formula: C8H9BrN2O4
SMILES:   BrC1=CN(CC(OCC)=O)C(=O)NC1=O
InChI:   InChI=1/C8H9BrN2O4/c1-2-15-6(12)4-11-3-5(9)7(13)10-8(11)14/h3H,2,4H2,1H3,(H,10,13,14)

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Potential Energy
Epot(MMFF94)=11.0296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.074 g/mol  logS: -2.20152  SlogP: 0.4465  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0737084  Sterimol/B1: 2.72645  Sterimol/B2: 3.44057  Sterimol/B3: 4.1091
  Sterimol/B4: 4.86279  Sterimol/L: 13.5809 
 
 Surface and Volume Properties
  Accessible surface: 429.65  Positive charged surface: 219.844  Negative charged surface: 209.806  Volume: 200
  Hydrophobic surface: 251.767  Hydrophilic surface: 177.883
 
 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.