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IBS-ZINC05390572

 MMsINC code: MMs01945373
Type: Neutral
Formula: C23H19N7O
SMILES:   O(C)c1c2nc(ccc2ccc1)\C=N\Nc1ncnc2n(cnc12)Cc1ccccc1
InChI:   InChI=1/C23H19N7O/c1-31-19-9-5-8-17-10-11-18(28-20(17)19)12-27-29-22-21-23(25-14-24-22)30(15-26-21)13-16-6-3-2-4-7-16/h2-12,14-15H,13H2,1H3,(H,24,25,29)/b27-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.453 g/mol  logS: -5.85898  SlogP: 4.1438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036837  Sterimol/B1: 2.09999  Sterimol/B2: 3.23164  Sterimol/B3: 4.95177
  Sterimol/B4: 8.80217  Sterimol/L: 20.2372 
 
 Surface and Volume Properties
  Accessible surface: 720.197  Positive charged surface: 490.203  Negative charged surface: 224.459  Volume: 389.625
  Hydrophobic surface: 552.346  Hydrophilic surface: 167.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.