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CHEMBLOCK-ZINC04694819

 MMsINC code: MMs00570411
Type: Neutral
Formula: C18H14N6O2
SMILES:   Oc1cc(O)ccc1\C=N\NC1=Nn2c(nnc2-c2ccccc2)C=C1
InChI:   InChI=1/C18H14N6O2/c25-14-7-6-13(15(26)10-14)11-19-20-16-8-9-17-21-22-18(24(17)23-16)12-4-2-1-3-5-12/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)=103.543 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: 0.00562912  Sterimol/B1: 2.37475  Sterimol/B2: 2.39385  Sterimol/B3: 2.49601
  Sterimol/B4: 10.2013  Sterimol/L: 15.0355 
 
 Surface and Volume Properties
  Accessible surface: 562.658  Positive charged surface: 319.119  Negative charged surface: 243.539  Volume: 314.625
  Hydrophobic surface: 394.378  Hydrophilic surface: 168.28
 
 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.