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IBS-ZINC04763670

 MMsINC code: MMs01892000
Type: Neutral
Formula: C16H18N4O
SMILES:   Oc1ccccc1\C=N\Nc1nc(nc(C)c1CC=C)C
InChI:   InChI=1/C16H18N4O/c1-4-7-14-11(2)18-12(3)19-16(14)20-17-10-13-8-5-6-9-15(13)21/h4-6,8-10,21H,1,7H2,2-3H3,(H,18,19,20)/b17-10+

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Potential Energy
Epot(MMFF94)=77.2202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.347 g/mol  logS: -3.32292  SlogP: 2.97351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311923  Sterimol/B1: 2.53  Sterimol/B2: 3.77493  Sterimol/B3: 5.62332
  Sterimol/B4: 5.84619  Sterimol/L: 15.7484 
 
 Surface and Volume Properties
  Accessible surface: 548.202  Positive charged surface: 354.153  Negative charged surface: 194.049  Volume: 288.25
  Hydrophobic surface: 414.626  Hydrophilic surface: 133.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.