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


ENAMINE-ZINC04864853

 MMsINC code: MMs01559476
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=O)NC(=O)C1=CNCCCO
InChI:   InChI=1/C8H11N3O4/c12-3-1-2-9-4-5-6(13)10-8(15)11-7(5)14/h4,9,12H,1-3H2,(H2,10,11,13,14,15)

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)=-17.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.57612  SlogP: -1.7917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164222  Sterimol/B1: 2.46882  Sterimol/B2: 2.63121  Sterimol/B3: 3.26876
  Sterimol/B4: 4.71428  Sterimol/L: 14.7264 
 
 Surface and Volume Properties
  Accessible surface: 410.117  Positive charged surface: 271.714  Negative charged surface: 138.404  Volume: 181.875
  Hydrophobic surface: 151.675  Hydrophilic surface: 258.442
 
 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.