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KEYORGANICS-ZINC01392804

 MMsINC code: MMs02100928
Type: Neutral
Formula: C16H11BrN2O
SMILES:   Brc1ccc(cc1)-c1nc(ncc1)-c1ccc(O)cc1
InChI:   InChI=1/C16H11BrN2O/c17-13-5-1-11(2-6-13)15-9-10-18-16(19-15)12-3-7-14(20)8-4-12/h1-10,20H

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Potential Energy
Epot(MMFF94)=60.6548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.181 g/mol  logS: -6.09702  SlogP: 4.2787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00156828  Sterimol/B1: 2.14314  Sterimol/B2: 2.24432  Sterimol/B3: 4.49052
  Sterimol/B4: 5.71454  Sterimol/L: 16.3538 
 
 Surface and Volume Properties
  Accessible surface: 517.891  Positive charged surface: 235.021  Negative charged surface: 271.798  Volume: 270.875
  Hydrophobic surface: 440.442  Hydrophilic surface: 77.449
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.