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PUBCHEM-ZINC06136727

 MMsINC code: MMs03557242
Type: Neutral
Formula: C21H21N7O5
SMILES:   o1nc2nc(Nc3ccc(OC)cc3)c(nc2n1)N\N=C\c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H21N7O5/c1-29-14-7-5-13(6-8-14)23-18-19(25-21-20(24-18)27-33-28-21)26-22-11-12-9-15(30-2)17(32-4)16(10-12)31-3/h5-11H,1-4H3,(H,23,24,27)(H,25,26,28)/b22-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=225.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.443 g/mol  logS: -5.86376  SlogP: 3.2368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147688  Sterimol/B1: 2.52176  Sterimol/B2: 3.72503  Sterimol/B3: 5.25921
  Sterimol/B4: 7.48715  Sterimol/L: 22.5431 
 
 Surface and Volume Properties
  Accessible surface: 748.996  Positive charged surface: 559.058  Negative charged surface: 189.938  Volume: 400.5
  Hydrophobic surface: 520.739  Hydrophilic surface: 228.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  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: 0
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Ions/Tautomers related molecules: no related molecules available.