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PUBCHEM-ZINC02036402

 MMsINC code: MMs02861291
Type: Neutral
Formula: C11H13Br2NO
SMILES:   Brc1cc(Br)cc(\C=N\C(CC)C)c1O
InChI:   InChI=1/C11H13Br2NO/c1-3-7(2)14-6-8-4-9(12)5-10(13)11(8)15/h4-7,15H,3H2,1-2H3/b14-6+/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.039 g/mol  logS: -4.16078  SlogP: 4.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158265  Sterimol/B1: 2.40786  Sterimol/B2: 2.99058  Sterimol/B3: 5.35832
  Sterimol/B4: 6.14946  Sterimol/L: 12.9121 
 
 Surface and Volume Properties
  Accessible surface: 482.375  Positive charged surface: 222.378  Negative charged surface: 259.997  Volume: 248.25
  Hydrophobic surface: 408.269  Hydrophilic surface: 74.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.