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CHEMDIV-ZINC00265019

 MMsINC code: MMs00848104
Type: Neutral
Formula: C13H11BrN2O3
SMILES:   Brc1ccc(NC(=O)CNC(=O)c2occc2)cc1
InChI:   InChI=1/C13H11BrN2O3/c14-9-3-5-10(6-4-9)16-12(17)8-15-13(18)11-2-1-7-19-11/h1-7H,8H2,(H,15,18)(H,16,17)

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Potential Energy
Epot(MMFF94)=56.0356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.146 g/mol  logS: -4.3694  SlogP: 2.4106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141265  Sterimol/B1: 2.46243  Sterimol/B2: 2.93149  Sterimol/B3: 3.54482
  Sterimol/B4: 4.63061  Sterimol/L: 17.9371 
 
 Surface and Volume Properties
  Accessible surface: 522.658  Positive charged surface: 239.053  Negative charged surface: 283.605  Volume: 255.375
  Hydrophobic surface: 412.864  Hydrophilic surface: 109.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.