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ASINEX-ZINC04595568

 MMsINC code: MMs00354542
Type: Neutral
Formula: C12H11BrN4O2
SMILES:   Brc1cnc(nc1)N\N=C\c1cccc(OC)c1O
InChI:   InChI=1/C12H11BrN4O2/c1-19-10-4-2-3-8(11(10)18)5-16-17-12-14-6-9(13)7-15-12/h2-7,18H,1H3,(H,14,15,17)/b16-5+

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Potential Energy
Epot(MMFF94)=81.2893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.15 g/mol  logS: -3.29033  SlogP: 2.3993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00519284  Sterimol/B1: 2.37087  Sterimol/B2: 2.37913  Sterimol/B3: 2.57272
  Sterimol/B4: 7.02553  Sterimol/L: 15.5744 
 
 Surface and Volume Properties
  Accessible surface: 513.586  Positive charged surface: 327.925  Negative charged surface: 185.661  Volume: 255.25
  Hydrophobic surface: 396.44  Hydrophilic surface: 117.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.