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IBS-ZINC04811779

 MMsINC code: MMs01895414
Type: Neutral
Formula: C23H22N6O
SMILES:   Oc1ccc(N=Nc2ccccc2)cc1\C=N\n1c(c2c(c1C)c(nnc2C)C)C
InChI:   InChI=1/C23H22N6O/c1-14-22-16(3)29(17(4)23(22)15(2)26-25-14)24-13-18-12-20(10-11-21(18)30)28-27-19-8-6-5-7-9-19/h5-13,30H,1-4H3/b24-13+,28-27+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.47 g/mol  logS: -5.12622  SlogP: 5.66818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871189  Sterimol/B1: 1.969  Sterimol/B2: 3.76303  Sterimol/B3: 6.69777
  Sterimol/B4: 7.70392  Sterimol/L: 20.235 
 
 Surface and Volume Properties
  Accessible surface: 699.184  Positive charged surface: 399.215  Negative charged surface: 289.209  Volume: 389.625
  Hydrophobic surface: 611.451  Hydrophilic surface: 87.733
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.