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PUBCHEM-ZINC05091808

 MMsINC code: MMs03198485
Type: Neutral
Formula: C22H16N6O2
SMILES:   Oc1[nH]c2c(cccc2)c1N=NC(=O)Cn1c2c(nc1-c1ncccc1)cccc2
InChI:   InChI=1/C22H16N6O2/c29-19(26-27-20-14-7-1-2-8-15(14)25-22(20)30)13-28-18-11-4-3-9-16(18)24-21(28)17-10-5-6-12-23-17/h1-12,25,30H,13H2/b27-26+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.41 g/mol  logS: -5.58471  SlogP: 4.8621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999616  Sterimol/B1: 2.53126  Sterimol/B2: 5.80082  Sterimol/B3: 6.7593
  Sterimol/B4: 7.79238  Sterimol/L: 17.3532 
 
 Surface and Volume Properties
  Accessible surface: 667.404  Positive charged surface: 379.764  Negative charged surface: 281.797  Volume: 362
  Hydrophobic surface: 545.796  Hydrophilic surface: 121.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.