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


ASINEX-ZINC04059870

 MMsINC code: MMs00298806
Type: Neutral
Formula: C8H12N4O3
SMILES:   O=C1N(C)C(=O)NC(NCCC)=C1N=O
InChI:   InChI=1/C8H12N4O3/c1-3-4-9-6-5(11-15)7(13)12(2)8(14)10-6/h9H,3-4H2,1-2H3,(H,10,14)

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)=13.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -1.45071  SlogP: 0.1031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.02373  Sterimol/B1: 2.42119  Sterimol/B2: 2.53734  Sterimol/B3: 3.57406
  Sterimol/B4: 5.89465  Sterimol/L: 13.4292 
 
 Surface and Volume Properties
  Accessible surface: 409.378  Positive charged surface: 271.13  Negative charged surface: 138.248  Volume: 187.125
  Hydrophobic surface: 256.305  Hydrophilic surface: 153.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.