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


MAYBRIDGE-ZINC00116193

 MMsINC code: MMs02134309
Type: Neutral
Formula: C7H8N4O
SMILES:   O=C(Nc1n(ncc1)C)CC#N
InChI:   InChI=1/C7H8N4O/c1-11-6(3-5-9-11)10-7(12)2-4-8/h3,5H,2H2,1H3,(H,10,12)

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)=37.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.168 g/mol  logS: -0.48757  SlogP: 0.631484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257893  Sterimol/B1: 2.06717  Sterimol/B2: 2.37489  Sterimol/B3: 2.51292
  Sterimol/B4: 6.09677  Sterimol/L: 11.7334 
 
 Surface and Volume Properties
  Accessible surface: 362.48  Positive charged surface: 248.98  Negative charged surface: 113.5  Volume: 154.5
  Hydrophobic surface: 222.152  Hydrophilic surface: 140.328
 
 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.