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IBS-ZINC02395685

 MMsINC code: MMs01850180
Type: Neutral
Formula: C22H20N6O2
SMILES:   O(C)c1ccccc1\C=N\n1c2nc3c(nc2c(C(=O)NCC=C)c1N)cccc3
InChI:   InChI=1/C22H20N6O2/c1-3-12-24-22(29)18-19-21(27-16-10-6-5-9-15(16)26-19)28(20(18)23)25-13-14-8-4-7-11-17(14)30-2/h3-11,13H,1,12,23H2,2H3,(H,24,29)/b25-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.442 g/mol  logS: -5.27843  SlogP: 2.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117454  Sterimol/B1: 2.38267  Sterimol/B2: 5.8146  Sterimol/B3: 7.19049
  Sterimol/B4: 8.59087  Sterimol/L: 17.0161 
 
 Surface and Volume Properties
  Accessible surface: 723.956  Positive charged surface: 453.442  Negative charged surface: 270.514  Volume: 380.375
  Hydrophobic surface: 519.738  Hydrophilic surface: 204.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.