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


KEYORGANICS-ZINC03883945

 MMsINC code: MMs02114229
Type: Neutral
Formula: C8H12N4O
SMILES:   O=C1N(NC2=C1CCCC2)C(N)=N
InChI:   InChI=1/C8H12N4O/c9-8(10)12-7(13)5-3-1-2-4-6(5)11-12/h11H,1-4H2,(H3,9,10)

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)=31.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.211 g/mol  logS: -1.24916  SlogP: 0.05477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433967  Sterimol/B1: 2.55035  Sterimol/B2: 3.33243  Sterimol/B3: 3.56422
  Sterimol/B4: 4.44799  Sterimol/L: 11.419 
 
 Surface and Volume Properties
  Accessible surface: 363.049  Positive charged surface: 260.399  Negative charged surface: 102.65  Volume: 168.25
  Hydrophobic surface: 185.836  Hydrophilic surface: 177.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.