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ASINEX-ZINC00230451

 MMsINC code: MMs00094999
Type: Neutral
Formula: C15H13BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)c2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C15H13BrN2O3/c1-21-13-5-2-10(3-6-13)15(20)18-17-9-11-8-12(16)4-7-14(11)19/h2-9,19H,1H3,(H,18,20)/b17-9+

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Potential Energy
Epot(MMFF94)=97.4735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.184 g/mol  logS: -4.31697  SlogP: 2.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00311663  Sterimol/B1: 2.36405  Sterimol/B2: 2.38552  Sterimol/B3: 3.66425
  Sterimol/B4: 5.63881  Sterimol/L: 18.6816 
 
 Surface and Volume Properties
  Accessible surface: 557.518  Positive charged surface: 299.56  Negative charged surface: 257.957  Volume: 285.625
  Hydrophobic surface: 446.05  Hydrophilic surface: 111.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.