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


ASINEX-ZINC00816582

 MMsINC code: MMs00179074
Type: Neutral
Formula: C10H12N4O2
SMILES:   O1CCN(CC1)c1c2nonc2c(N)cc1
InChI:   InChI=1/C10H12N4O2/c11-7-1-2-8(10-9(7)12-16-13-10)14-3-5-15-6-4-14/h1-2H,3-6,11H2

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)=164.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -1.7793  SlogP: 0.6416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135253  Sterimol/B1: 2.50875  Sterimol/B2: 3.52152  Sterimol/B3: 3.64406
  Sterimol/B4: 6.1462  Sterimol/L: 11.9932 
 
 Surface and Volume Properties
  Accessible surface: 398.642  Positive charged surface: 296.228  Negative charged surface: 102.414  Volume: 197
  Hydrophobic surface: 224.286  Hydrophilic surface: 174.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.