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


NCID-ZINC04822050

 MMsINC code: MMs02409517
Type: Neutral
Formula: C26H20N8O5
SMILES:   Oc1ccc(N=Nc2ccc(N=Nc3c(N)c(N=Nc4ccc(cc4)C(O)=O)ccc3N)cc2)cc1
C(O)=O
InChI:   InChI=1/C26H20N8O5/c27-20-10-11-21(33-30-15-3-1-14(2-4-15)25(36)37)23(28)24(20)34-31-17-7-5-16(6-8-17)29-32-18-9-12-22(35)19(13-18)26(38)39/h1-13,35H,27-28H2,(H,36,37)(H,38,39)/b32-29+,33-30+,34-31+

Download   format file 
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)=176.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.497 g/mol  logS: -6.08189  SlogP: 7.1992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017932  Sterimol/B1: 3.90073  Sterimol/B2: 4.03315  Sterimol/B3: 5.5507
  Sterimol/B4: 6.95718  Sterimol/L: 26.8785 
 
 Surface and Volume Properties
  Accessible surface: 846.908  Positive charged surface: 480.016  Negative charged surface: 366.892  Volume: 460
  Hydrophobic surface: 531.092  Hydrophilic surface: 315.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02409518
NCID-ZINC04822050