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


CHEMBRIDGE-ZINC03876485

 MMsINC code: MMs00755276
Type: Tautomer
Formula: C25H21N7
SMILES:   n1c2c(n(Cc3ccccc3)c1N=Nc1c3n(nc1C)-c1c(N3C)cccc1)cccc2
InChI:   InChI=1/C25H21N7/c1-17-23(24-30(2)21-14-8-9-15-22(21)32(24)29-17)27-28-25-26-19-12-6-7-13-20(19)31(25)16-18-10-4-3-5-11-18/h3-15H,16H2,1-2H3/b28-27+

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)=146.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.492 g/mol  logS: -6.84536  SlogP: 6.34182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563516  Sterimol/B1: 2.51321  Sterimol/B2: 2.96839  Sterimol/B3: 5.82468
  Sterimol/B4: 8.8474  Sterimol/L: 18.1209 
 
 Surface and Volume Properties
  Accessible surface: 701.608  Positive charged surface: 409.51  Negative charged surface: 292.098  Volume: 408.875
  Hydrophobic surface: 640.741  Hydrophilic surface: 60.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs00755275
CHEMBRIDGE-ZINC03876485