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ASINEX-ZINC04534894

 MMsINC code: MMs00348763
Type: Neutral
Formula: C17H14N6O2
SMILES:   O(C)c1cc(ccc1O)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3
InChI:   InChI=1/C17H14N6O2/c1-25-14-8-10(6-7-13(14)24)9-18-22-17-20-16-15(21-23-17)11-4-2-3-5-12(11)19-16/h2-9,24H,1H3,(H2,19,20,22,23)/b18-9+

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Potential Energy
Epot(MMFF94)=107.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.339 g/mol  logS: -5.06264  SlogP: 2.6663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00197176  Sterimol/B1: 2.36195  Sterimol/B2: 2.38668  Sterimol/B3: 2.46698
  Sterimol/B4: 6.34491  Sterimol/L: 20.2916 
 
 Surface and Volume Properties
  Accessible surface: 598.271  Positive charged surface: 382.382  Negative charged surface: 209.366  Volume: 304.125
  Hydrophobic surface: 395.343  Hydrophilic surface: 202.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.