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ASINEX-ZINC00847081

 MMsINC code: MMs00190713
Type: Tautomer
Formula: C18H18BrN3O3
SMILES:   Brc1ccc(cc1)C1N(CCCn2ccnc2)C(=O)C(O)=C1C(=O)C
InChI:   InChI=1/C18H18BrN3O3/c1-12(23)15-16(13-3-5-14(19)6-4-13)22(18(25)17(15)24)9-2-8-21-10-7-20-11-21/h3-7,10-11,16,24H,2,8-9H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.264 g/mol  logS: -3.68679  SlogP: 3.3822  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.130817  Sterimol/B1: 3.0679  Sterimol/B2: 4.44719  Sterimol/B3: 5.09994
  Sterimol/B4: 6.9299  Sterimol/L: 15.1064 
 
 Surface and Volume Properties
  Accessible surface: 583.534  Positive charged surface: 355.127  Negative charged surface: 228.406  Volume: 338.125
  Hydrophobic surface: 451.632  Hydrophilic surface: 131.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00190712
ASINEX-ZINC00847081