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


NCID-ZINC01706489

 MMsINC code: MMs02334979
Type: Neutral
Formula: C11H12N4O4
SMILES:   O=C(NCCC)c1[n+]([O-])c2cc([N+](=O)[O-])ccc2[nH]1
InChI:   InChI=1/C11H12N4O4/c1-2-5-12-11(16)10-13-8-4-3-7(15(18)19)6-9(8)14(10)17/h3-4,6,13H,2,5H2,1H3,(H,12,16)

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)=46.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.241 g/mol  logS: -3.43503  SlogP: 0.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00913325  Sterimol/B1: 2.37523  Sterimol/B2: 2.37553  Sterimol/B3: 4.01274
  Sterimol/B4: 4.81556  Sterimol/L: 16.8852 
 
 Surface and Volume Properties
  Accessible surface: 477.221  Positive charged surface: 232.266  Negative charged surface: 244.955  Volume: 228
  Hydrophobic surface: 262.967  Hydrophilic surface: 214.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.