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CHEMBLOCK-ZINC00079357

 MMsINC code: MMs00494505
Type: Neutral
Formula: C7H9BrN2O3
SMILES:   BrC1=CN(C(OC)C)C(=O)NC1=O
InChI:   InChI=1/C7H9BrN2O3/c1-4(13-2)10-3-5(8)6(11)9-7(10)12/h3-4H,1-2H3,(H,9,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=5.44722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.064 g/mol  logS: -1.81672  SlogP: 0.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325439  Sterimol/B1: 2.08887  Sterimol/B2: 3.43514  Sterimol/B3: 4.14151
  Sterimol/B4: 5.34571  Sterimol/L: 9.98713 
 
 Surface and Volume Properties
  Accessible surface: 380.98  Positive charged surface: 203.61  Negative charged surface: 177.37  Volume: 180.75
  Hydrophobic surface: 252.233  Hydrophilic surface: 128.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.