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ASINEX-ZINC04154649

 MMsINC code: MMs00311298
Type: Neutral
Formula: C21H20N4O
SMILES:   Oc1ccc(cc1)\C=N\Nc1nc(nc(C)c1CC=C)-c1ccccc1
InChI:   InChI=1/C21H20N4O/c1-3-7-19-15(2)23-20(17-8-5-4-6-9-17)24-21(19)25-22-14-16-10-12-18(26)13-11-16/h3-6,8-14,26H,1,7H2,2H3,(H,23,24,25)/b22-14+

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Potential Energy
Epot(MMFF94)=88.6237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -6.01629  SlogP: 4.33209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266325  Sterimol/B1: 2.52735  Sterimol/B2: 4.06357  Sterimol/B3: 5.03285
  Sterimol/B4: 9.5141  Sterimol/L: 16.0362 
 
 Surface and Volume Properties
  Accessible surface: 640.157  Positive charged surface: 372.729  Negative charged surface: 261.837  Volume: 348.75
  Hydrophobic surface: 487.935  Hydrophilic surface: 152.222
 
 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.