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PUBCHEM-ZINC02973031

 MMsINC code: MMs02970329
Type: Neutral
Formula: C11H13BrN2O3
SMILES:   Brc1cc(cnc1)C(=O)NCCC(OCC)=O
InChI:   InChI=1/C11H13BrN2O3/c1-2-17-10(15)3-4-14-11(16)8-5-9(12)7-13-6-8/h5-7H,2-4H2,1H3,(H,14,16)

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Potential Energy
Epot(MMFF94)=30.176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.14 g/mol  logS: -1.98056  SlogP: 1.5271  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0112339  Sterimol/B1: 2.37613  Sterimol/B2: 2.3764  Sterimol/B3: 3.04733
  Sterimol/B4: 4.43212  Sterimol/L: 18.3612 
 
 Surface and Volume Properties
  Accessible surface: 509.835  Positive charged surface: 302.967  Negative charged surface: 206.868  Volume: 240.875
  Hydrophobic surface: 386.237  Hydrophilic surface: 123.598
 
 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.