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PUBCHEM-ZINC05173037

 MMsINC code: MMs03220216
Type: Neutral
Formula: C13H13BrN2O2
SMILES:   Brc1cc(cnc1)C(=O)N(Cc1oc(cc1)C)C
InChI:   InChI=1/C13H13BrN2O2/c1-9-3-4-12(18-9)8-16(2)13(17)10-5-11(14)7-15-6-10/h3-7H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=61.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.163 g/mol  logS: -3.09013  SlogP: 3.28412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118267  Sterimol/B1: 2.15453  Sterimol/B2: 3.69695  Sterimol/B3: 4.61905
  Sterimol/B4: 5.49569  Sterimol/L: 14.9029 
 
 Surface and Volume Properties
  Accessible surface: 497.792  Positive charged surface: 285.513  Negative charged surface: 212.279  Volume: 253.75
  Hydrophobic surface: 442.195  Hydrophilic surface: 55.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.