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


PUBCHEM-ZINC05688709

 MMsINC code: MMs03349103
Type: Neutral
Formula: C11H11N5O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=C\c1oc(nn1)\N=C\N(C)C
InChI:   InChI=1/C11H11N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-7H,1-2H3/b5-3+,12-7+

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)=51.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.24 g/mol  logS: -4.2873  SlogP: 1.9626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00412722  Sterimol/B1: 2.37493  Sterimol/B2: 2.51307  Sterimol/B3: 3.19688
  Sterimol/B4: 5.6331  Sterimol/L: 18.7239 
 
 Surface and Volume Properties
  Accessible surface: 527.65  Positive charged surface: 310.66  Negative charged surface: 216.99  Volume: 242
  Hydrophobic surface: 312.738  Hydrophilic surface: 214.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.