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CHEMBLOCK-ZINC04717985

 MMsINC code: MMs00572852
Type: Neutral
Formula: C18H14N6O2
SMILES:   Oc1cc(ccc1O)\C=N\NC1=Nn2c(nnc2-c2ccccc2)C=C1
InChI:   InChI=1/C18H14N6O2/c25-14-7-6-12(10-15(14)26)11-19-20-16-8-9-17-21-22-18(24(17)23-16)13-4-2-1-3-5-13/h1-11,25-26H,(H,20,23)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.35 g/mol  logS: -4.68559  SlogP: 2.1684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00508764  Sterimol/B1: 2.39548  Sterimol/B2: 2.44599  Sterimol/B3: 2.50026
  Sterimol/B4: 10.1935  Sterimol/L: 15.5929 
 
 Surface and Volume Properties
  Accessible surface: 579.126  Positive charged surface: 314.93  Negative charged surface: 264.196  Volume: 315.75
  Hydrophobic surface: 375.976  Hydrophilic surface: 203.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.