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CHEMDIV-ZINC04921813

 MMsINC code: MMs00967889
Type: Neutral
Formula: C20H16N4O2
SMILES:   O1CCOc2c1cc(Nc1n3c(nc1-c1cccnc1)C=CC=C3)cc2
InChI:   InChI=1/C20H16N4O2/c1-2-9-24-18(5-1)23-19(14-4-3-8-21-13-14)20(24)22-15-6-7-16-17(12-15)26-11-10-25-16/h1-9,12-13,22H,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.374 g/mol  logS: -3.93394  SlogP: 3.9574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661787  Sterimol/B1: 2.4869  Sterimol/B2: 3.67842  Sterimol/B3: 3.6981
  Sterimol/B4: 11.238  Sterimol/L: 14.7623 
 
 Surface and Volume Properties
  Accessible surface: 580.819  Positive charged surface: 387.997  Negative charged surface: 192.822  Volume: 322
  Hydrophobic surface: 515.811  Hydrophilic surface: 65.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.