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


PUBCHEM-ZINC05115392

 MMsINC code: MMs03203391
Type: Neutral
Formula: C11H12N8
SMILES:   n1c(nc(nc1-n1ccnc1)-n1ccnc1)N(C)C
InChI:   InChI=1/C11H12N8/c1-17(2)9-14-10(18-5-3-12-7-18)16-11(15-9)19-6-4-13-8-19/h3-8H,1-2H3

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)=1.16077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.273 g/mol  logS: -2.82701  SlogP: 0.309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146546  Sterimol/B1: 2.5134  Sterimol/B2: 2.51525  Sterimol/B3: 4.99219
  Sterimol/B4: 7.57983  Sterimol/L: 11.3312 
 
 Surface and Volume Properties
  Accessible surface: 472.299  Positive charged surface: 386.813  Negative charged surface: 85.4865  Volume: 241.625
  Hydrophobic surface: 351.856  Hydrophilic surface: 120.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.