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IFLAB-ZINC00947945

 MMsINC code: MMs01981542
Type: Neutral
Formula: C16H13BrN2O3
SMILES:   Brc1ccc(Oc2c(n[nH]c2C)-c2ccc(O)cc2O)cc1
InChI:   InChI=1/C16H13BrN2O3/c1-9-16(22-12-5-2-10(17)3-6-12)15(19-18-9)13-7-4-11(20)8-14(13)21/h2-8,20-21H,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=88.0625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.195 g/mol  logS: -4.67869  SlogP: 4.35112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14595  Sterimol/B1: 2.81163  Sterimol/B2: 3.05874  Sterimol/B3: 4.81374
  Sterimol/B4: 9.06949  Sterimol/L: 12.3617 
 
 Surface and Volume Properties
  Accessible surface: 543.463  Positive charged surface: 278.993  Negative charged surface: 264.47  Volume: 290.125
  Hydrophobic surface: 393.986  Hydrophilic surface: 149.477
 
 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.