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


PUBCHEM-ZINC06419795

 MMsINC code: MMs03721285
Type: Neutral
Formula: C9H12N4O2
SMILES:   O=C1NNC(=O)c2[nH]c(nc12)CCCC
InChI:   InChI=1/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)

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)=44.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -2.07246  SlogP: 0.14047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043607  Sterimol/B1: 2.54324  Sterimol/B2: 3.75965  Sterimol/B3: 3.9473
  Sterimol/B4: 4.703  Sterimol/L: 13.8758 
 
 Surface and Volume Properties
  Accessible surface: 416.712  Positive charged surface: 283.531  Negative charged surface: 133.181  Volume: 189
  Hydrophobic surface: 182.99  Hydrophilic surface: 233.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.