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MAYBRIDGE-ZINC04382729

 MMsINC code: MMs02173225
Type: Neutral
Formula: C11H12N6O
SMILES:   Oc1ccccc1\C=N\Nc1nc(nc(n1)N)C
InChI:   InChI=1/C11H12N6O/c1-7-14-10(12)16-11(15-7)17-13-6-8-4-2-3-5-9(8)18/h2-6,18H,1H3,(H3,12,14,15,16,17)/b13-6+

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Potential Energy
Epot(MMFF94)=4.91987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.258 g/mol  logS: -2.62693  SlogP: 0.91382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00503883  Sterimol/B1: 2.10951  Sterimol/B2: 2.5081  Sterimol/B3: 2.78098
  Sterimol/B4: 5.97467  Sterimol/L: 15.5568 
 
 Surface and Volume Properties
  Accessible surface: 476.536  Positive charged surface: 322.992  Negative charged surface: 153.544  Volume: 225.25
  Hydrophobic surface: 270.264  Hydrophilic surface: 206.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.