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PUBCHEM-ZINC05792170

 MMsINC code: MMs03387789
Type: Neutral
Formula: C12H15BrN2O2
SMILES:   Brc1cc(\C=N\NC(=O)CCCC)c(O)cc1
InChI:   InChI=1/C12H15BrN2O2/c1-2-3-4-12(17)15-14-8-9-7-10(13)5-6-11(9)16/h5-8,16H,2-4H2,1H3,(H,15,17)/b14-8+

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Potential Energy
Epot(MMFF94)=57.2436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.168 g/mol  logS: -3.73826  SlogP: 2.795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112763  Sterimol/B1: 2.39771  Sterimol/B2: 2.44353  Sterimol/B3: 3.46227
  Sterimol/B4: 4.49008  Sterimol/L: 18.2773 
 
 Surface and Volume Properties
  Accessible surface: 522.674  Positive charged surface: 307.94  Negative charged surface: 214.735  Volume: 250.5
  Hydrophobic surface: 386.286  Hydrophilic surface: 136.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.