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


CHEMBLOCK-ZINC04359582

 MMsINC code: MMs00549341
Type: Neutral
Formula: C20H21N7O2
SMILES:   O=[N+]([O-])c1cc(ccc1N1CCN(CC1)Cc1ccccc1)\C=N\n1cnnc1
InChI:   InChI=1/C20H21N7O2/c28-27(29)20-12-18(13-23-26-15-21-22-16-26)6-7-19(20)25-10-8-24(9-11-25)14-17-4-2-1-3-5-17/h1-7,12-13,15-16H,8-11,14H2/b23-13+

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)=183.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.435 g/mol  logS: -4.4168  SlogP: 2.6571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580578  Sterimol/B1: 2.63253  Sterimol/B2: 3.33368  Sterimol/B3: 4.90454
  Sterimol/B4: 7.99109  Sterimol/L: 19.7702 
 
 Surface and Volume Properties
  Accessible surface: 664.977  Positive charged surface: 418.674  Negative charged surface: 246.303  Volume: 365.625
  Hydrophobic surface: 508.006  Hydrophilic surface: 156.971
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00549342
CHEMBLOCK-ZINC04359582