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


NCID-ZINC01576841

 MMsINC code: MMs02235308
Type: Neutral
Formula: C8H11N5
SMILES:   n1cnc2n(ncc2c1N(C)C)C
InChI:   InChI=1/C8H11N5/c1-12(2)7-6-4-11-13(3)8(6)10-5-9-7/h4-5H,1-3H3

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)=77.6419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -1.46764  SlogP: 0.7885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481415  Sterimol/B1: 2.68008  Sterimol/B2: 2.96912  Sterimol/B3: 3.83862
  Sterimol/B4: 5.01446  Sterimol/L: 11.6115 
 
 Surface and Volume Properties
  Accessible surface: 367.684  Positive charged surface: 325.883  Negative charged surface: 37.6179  Volume: 172.625
  Hydrophobic surface: 290.767  Hydrophilic surface: 76.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.