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


CHEMDIV-ZINC02719630

 MMsINC code: MMs00885878
Type: Tautomer
Formula: C13H11N5
SMILES:   [nH]1c2ncnc(N3CCc4c3cccc4)c2nc1
InChI:   InChI=1/C13H11N5/c1-2-4-10-9(3-1)5-6-18(10)13-11-12(15-7-14-11)16-8-17-13/h1-4,7-8H,5-6H2,(H,14,15,16,17)

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)=63.5307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.266 g/mol  logS: -3.71834  SlogP: 2.04707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134098  Sterimol/B1: 2.22481  Sterimol/B2: 2.5697  Sterimol/B3: 4.48163
  Sterimol/B4: 4.94894  Sterimol/L: 13.4518 
 
 Surface and Volume Properties
  Accessible surface: 436.538  Positive charged surface: 325.77  Negative charged surface: 110.768  Volume: 220.375
  Hydrophobic surface: 331.203  Hydrophilic surface: 105.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:  
   
Parent related molecule:


MMs00885877
CHEMDIV-ZINC02719630