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ASINEX-ZINC00086524

 MMsINC code: MMs00072432
Type: Neutral
Formula: C16H12N6O3
SMILES:   o1nc2nc(Nc3ccc(O)cc3)c(nc2n1)Nc1ccc(O)cc1
InChI:   InChI=1/C16H12N6O3/c23-11-5-1-9(2-6-11)17-13-14(18-10-3-7-12(24)8-4-10)20-16-15(19-13)21-25-22-16/h1-8,23-24H,(H,17,19,21)(H,18,20,22)

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Potential Energy
Epot(MMFF94)=161.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.311 g/mol  logS: -4.93663  SlogP: 2.9112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293428  Sterimol/B1: 2.20795  Sterimol/B2: 3.37839  Sterimol/B3: 4.43765
  Sterimol/B4: 6.03685  Sterimol/L: 17.4109 
 
 Surface and Volume Properties
  Accessible surface: 555.002  Positive charged surface: 317.897  Negative charged surface: 237.105  Volume: 287.125
  Hydrophobic surface: 296.17  Hydrophilic surface: 258.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.