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PUBCHEM-ZINC03661164

 MMsINC code: MMs03035963
Type: Neutral
Formula: C20H16BrNO2
SMILES:   Brc1ccc(cc1)COc1ccc(cc1)\C=N\c1ccc(O)cc1
InChI:   InChI=1/C20H16BrNO2/c21-17-5-1-16(2-6-17)14-24-20-11-3-15(4-12-20)13-22-18-7-9-19(23)10-8-18/h1-13,23H,14H2/b22-13+

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Potential Energy
Epot(MMFF94)=79.1294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.257 g/mol  logS: -5.85634  SlogP: 5.7507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272735  Sterimol/B1: 2.32495  Sterimol/B2: 3.68247  Sterimol/B3: 4.14854
  Sterimol/B4: 4.46985  Sterimol/L: 22.4626 
 
 Surface and Volume Properties
  Accessible surface: 638.781  Positive charged surface: 320.226  Negative charged surface: 318.555  Volume: 333.125
  Hydrophobic surface: 561.54  Hydrophilic surface: 77.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.