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PUBCHEM-ZINC05379397

 MMsINC code: MMs03251979
Type: Neutral
Formula: C14H14N6O
SMILES:   Oc1ccc(N=Nc2c3n(nc2N)C(=CC(=N3)C)C)cc1
InChI:   InChI=1/C14H14N6O/c1-8-7-9(2)20-14(16-8)12(13(15)19-20)18-17-10-3-5-11(21)6-4-10/h3-7,21H,1-2H3,(H2,15,19)/b18-17+

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Potential Energy
Epot(MMFF94)=71.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.307 g/mol  logS: -2.77975  SlogP: 3.5531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00681289  Sterimol/B1: 2.0285  Sterimol/B2: 2.44489  Sterimol/B3: 2.5146
  Sterimol/B4: 8.52777  Sterimol/L: 16.1595 
 
 Surface and Volume Properties
  Accessible surface: 529.97  Positive charged surface: 317.297  Negative charged surface: 212.673  Volume: 262.875
  Hydrophobic surface: 384.795  Hydrophilic surface: 145.175
 
 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.