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PUBCHEM-ZINC02894293

 MMsINC code: MMs02955518
Type: Neutral
Formula: C14H9Br2IN2O2
SMILES:   Ic1cc(Br)cc(\C=N\NC(=O)c2ccc(Br)cc2)c1O
InChI:   InChI=1/C14H9Br2IN2O2/c15-10-3-1-8(2-4-10)14(21)19-18-7-9-5-11(16)6-12(17)13(9)20/h1-7,20H,(H,19,21)/b18-7+

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Potential Energy
Epot(MMFF94)=88.9427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.95 g/mol  logS: -6.3485  SlogP: 4.2857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00126391  Sterimol/B1: 2.27502  Sterimol/B2: 2.44098  Sterimol/B3: 4.28227
  Sterimol/B4: 5.92431  Sterimol/L: 18.5605 
 
 Surface and Volume Properties
  Accessible surface: 593.111  Positive charged surface: 189.567  Negative charged surface: 403.544  Volume: 317.75
  Hydrophobic surface: 500.552  Hydrophilic surface: 92.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.