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CHEMBRIDGE-ZINC02893074

 MMsINC code: MMs00737113
Type: Neutral
Formula: C16H13BrClNO
SMILES:   Brc1cc(ccc1)\C=C\C=N\c1cc(Cl)c(OC)cc1
InChI:   InChI=1/C16H13BrClNO/c1-20-16-8-7-14(11-15(16)18)19-9-3-5-12-4-2-6-13(17)10-12/h2-11H,1H3/b5-3+,19-9+

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Potential Energy
Epot(MMFF94)=65.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.643 g/mol  logS: -5.6905  SlogP: 5.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168251  Sterimol/B1: 2.51302  Sterimol/B2: 3.83492  Sterimol/B3: 4.94433
  Sterimol/B4: 5.07453  Sterimol/L: 18.5679 
 
 Surface and Volume Properties
  Accessible surface: 579.552  Positive charged surface: 266.952  Negative charged surface: 312.6  Volume: 292.625
  Hydrophobic surface: 550.241  Hydrophilic surface: 29.311
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.