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NANOSIN-ZINC04421821

 MMsINC code: MMs02206703
Type: Neutral
Formula: C16H9BrINO2
SMILES:   Ic1cc(ccc1)C=1OC(=O)/C(/N=1)=C\c1cc(Br)ccc1
InChI:   InChI=1/C16H9BrINO2/c17-12-5-1-3-10(7-12)8-14-16(20)21-15(19-14)11-4-2-6-13(18)9-11/h1-9H/b14-8+

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Potential Energy
Epot(MMFF94)=78.9381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.061 g/mol  logS: -7.13892  SlogP: 4.3982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182532  Sterimol/B1: 2.42282  Sterimol/B2: 2.45836  Sterimol/B3: 4.11377
  Sterimol/B4: 6.50831  Sterimol/L: 17.3338 
 
 Surface and Volume Properties
  Accessible surface: 555.586  Positive charged surface: 197.65  Negative charged surface: 357.936  Volume: 298.75
  Hydrophobic surface: 491.281  Hydrophilic surface: 64.305
 
 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.