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


ASINEX-ZINC00055860

 MMsINC code: MMs00066384
Type: Neutral
Formula: C8H11N3O3
SMILES:   O1CCN(CC1)C1=CNC(=O)NC1=O
InChI:   InChI=1/C8H11N3O3/c12-7-6(5-9-8(13)10-7)11-1-3-14-4-2-11/h5H,1-4H2,(H2,9,10,12,13)

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)=44.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -0.66797  SlogP: -1.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151017  Sterimol/B1: 2.25473  Sterimol/B2: 2.88904  Sterimol/B3: 4.02587
  Sterimol/B4: 4.85874  Sterimol/L: 11.4886 
 
 Surface and Volume Properties
  Accessible surface: 368.986  Positive charged surface: 270.325  Negative charged surface: 98.6616  Volume: 172.375
  Hydrophobic surface: 190.484  Hydrophilic surface: 178.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.