logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMSTAR-ZINC04044744

 MMsINC code: MMs01089229
Type: Neutral
Formula: C26H22N4O5
SMILES:   Oc1c2c(cccc2)c(N=Nc2cc(C(O)=O)c(O)cc2)cc1C(=O)Nc1ccccc1N(C)C
InChI:   InChI=1/C26H22N4O5/c1-30(2)22-10-6-5-9-20(22)27-25(33)19-14-21(16-7-3-4-8-17(16)24(19)32)29-28-15-11-12-23(31)18(13-15)26(34)35/h3-14,31-32H,1-2H3,(H,27,33)(H,34,35)/b29-28+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=197.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.485 g/mol  logS: -6.29846  SlogP: 5.6829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453979  Sterimol/B1: 3.31336  Sterimol/B2: 3.92146  Sterimol/B3: 4.05269
  Sterimol/B4: 12.2033  Sterimol/L: 17.3117 
 
 Surface and Volume Properties
  Accessible surface: 740.865  Positive charged surface: 453.85  Negative charged surface: 276.77  Volume: 431.5
  Hydrophobic surface: 547.745  Hydrophilic surface: 193.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01089230
CHEMSTAR-ZINC04044744