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ASINEX-ZINC00320149

 MMsINC code: MMs00118135
Type: Neutral
Formula: C16H16BrNO
SMILES:   Brc1cc(ccc1OC)\C=N\c1ccc(cc1C)C
InChI:   InChI=1/C16H16BrNO/c1-11-4-6-15(12(2)8-11)18-10-13-5-7-16(19-3)14(17)9-13/h4-10H,1-3H3/b18-10+

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Potential Energy
Epot(MMFF94)=66.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.214 g/mol  logS: -5.08478  SlogP: 4.82514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028875  Sterimol/B1: 3.08385  Sterimol/B2: 3.23543  Sterimol/B3: 3.84544
  Sterimol/B4: 5.75535  Sterimol/L: 17.2357 
 
 Surface and Volume Properties
  Accessible surface: 541.343  Positive charged surface: 310.961  Negative charged surface: 230.382  Volume: 282.375
  Hydrophobic surface: 525.483  Hydrophilic surface: 15.86
 
 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.