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


PUBCHEM-ZINC05686738

 MMsINC code: MMs03348191
Type: Neutral
Formula: C8H10N4O
SMILES:   O=C1N2NC=NC2=NC(C)=C1CC
InChI:   InChI=1/C8H10N4O/c1-3-6-5(2)11-8-9-4-10-12(8)7(6)13/h4H,3H2,1-2H3,(H,9,10,11)

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)=46.5292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.195 g/mol  logS: -1.87928  SlogP: 0.4151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0713223  Sterimol/B1: 2.22024  Sterimol/B2: 2.57199  Sterimol/B3: 3.52437
  Sterimol/B4: 5.70053  Sterimol/L: 11.402 
 
 Surface and Volume Properties
  Accessible surface: 358.9  Positive charged surface: 241.009  Negative charged surface: 117.89  Volume: 164.5
  Hydrophobic surface: 181.377  Hydrophilic surface: 177.523
 
 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.