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IBS-ZINC00533689

 MMsINC code: MMs01748698
Type: Neutral
Formula: C15H11BrN2O3
SMILES:   Brc1ccccc1Oc1c[nH]nc1-c1ccc(O)cc1O
InChI:   InChI=1/C15H11BrN2O3/c16-11-3-1-2-4-13(11)21-14-8-17-18-15(14)10-6-5-9(19)7-12(10)20/h1-8,19-20H,(H,17,18)

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Potential Energy
Epot(MMFF94)=82.7154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.168 g/mol  logS: -4.3653  SlogP: 4.0427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753396  Sterimol/B1: 2.52133  Sterimol/B2: 3.62863  Sterimol/B3: 6.08062
  Sterimol/B4: 6.15381  Sterimol/L: 14.6332 
 
 Surface and Volume Properties
  Accessible surface: 510.036  Positive charged surface: 266.093  Negative charged surface: 243.943  Volume: 272.25
  Hydrophobic surface: 344.332  Hydrophilic surface: 165.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.