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PUBCHEM-ZINC02319271

 MMsINC code: MMs02885167
Type: Neutral
Formula: C16H13Br2NO
SMILES:   Brc1cc2c3cc(Br)ccc3n(c2cc1)CCOC=C
InChI:   InChI=1/C16H13Br2NO/c1-2-20-8-7-19-15-5-3-11(17)9-13(15)14-10-12(18)4-6-16(14)19/h2-6,9-10H,1,7-8H2

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Potential Energy
Epot(MMFF94)=46.3242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.094 g/mol  logS: -5.88009  SlogP: 5.746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0581357  Sterimol/B1: 2.85802  Sterimol/B2: 3.5115  Sterimol/B3: 6.49669
  Sterimol/B4: 6.51108  Sterimol/L: 14.3231 
 
 Surface and Volume Properties
  Accessible surface: 564.32  Positive charged surface: 208.657  Negative charged surface: 345.274  Volume: 303.25
  Hydrophobic surface: 516.829  Hydrophilic surface: 47.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.