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


ASINEX-ZINC04487041

 MMsINC code: MMs00340605
Type: Neutral
Formula: C7H8N2O
SMILES:   O=Cc1cnc(nc1)CC
InChI:   InChI=1/C7H8N2O/c1-2-7-8-3-6(5-10)4-9-7/h3-5H,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)=17.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.154 g/mol  logS: -0.48791  SlogP: 0.85147  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712683  Sterimol/B1: 2.05198  Sterimol/B2: 3.39729  Sterimol/B3: 3.6081
  Sterimol/B4: 3.66506  Sterimol/L: 11.2302 
 
 Surface and Volume Properties
  Accessible surface: 326.641  Positive charged surface: 240.826  Negative charged surface: 85.8153  Volume: 134.125
  Hydrophobic surface: 212.826  Hydrophilic surface: 113.815
 
 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.