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


MAYBRIDGE-ZINC01042042

 MMsINC code: MMs02154427
Type: Neutral
Formula: C25H16N8O2
SMILES:   O=C\1N2C(=NC(=O)/C/1=N\Nc1n[nH]c3nnc(c(c13)-c1ccccc1)-c1cccc
c1)C=CC=C2
InChI:   InChI=1/C25H16N8O2/c34-24-21(25(35)33-14-8-7-13-17(33)26-24)28-30-23-19-18(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)27-29-22(19)31-32-23/h1-14H,(H2,29,30,31,32)/b28-21+

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)=162.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.457 g/mol  logS: -8.46457  SlogP: 3.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291022  Sterimol/B1: 2.47928  Sterimol/B2: 3.43726  Sterimol/B3: 3.47288
  Sterimol/B4: 9.52204  Sterimol/L: 19.3592 
 
 Surface and Volume Properties
  Accessible surface: 664.502  Positive charged surface: 366.251  Negative charged surface: 290.69  Volume: 403.625
  Hydrophobic surface: 460.466  Hydrophilic surface: 204.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.