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


CHEMBLOCK-ZINC04624534

 MMsINC code: MMs00564467
Type: Neutral
Formula: C10H10N4
SMILES:   n1-2ncnc1N(c1c-2cccc1)CC
InChI:   InChI=1/C10H10N4/c1-2-13-8-5-3-4-6-9(8)14-10(13)11-7-12-14/h3-7H,2H2,1H3

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)=79.0928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.218 g/mol  logS: -2.73597  SlogP: 1.7387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694367  Sterimol/B1: 2.0555  Sterimol/B2: 2.3127  Sterimol/B3: 3.38752
  Sterimol/B4: 7.45744  Sterimol/L: 10.2019 
 
 Surface and Volume Properties
  Accessible surface: 378.901  Positive charged surface: 241.992  Negative charged surface: 136.909  Volume: 180.75
  Hydrophobic surface: 260.45  Hydrophilic surface: 118.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.