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


NCID-ZINC05385353

 MMsINC code: MMs02457313
Type: Neutral
Formula: C12H14N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C/C=C\CCC
InChI:   InChI=1/C12H14N4O4/c1-2-3-4-5-8-13-14-11-7-6-10(15(17)18)9-12(11)16(19)20/h4-9,14H,2-3H2,1H3/b5-4-,13-8-

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)=97.2797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.268 g/mol  logS: -4.67654  SlogP: 3.257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215041  Sterimol/B1: 2.45472  Sterimol/B2: 3.18434  Sterimol/B3: 3.56214
  Sterimol/B4: 5.95113  Sterimol/L: 17.2593 
 
 Surface and Volume Properties
  Accessible surface: 513.072  Positive charged surface: 250.972  Negative charged surface: 262.1  Volume: 249.25
  Hydrophobic surface: 288.015  Hydrophilic surface: 225.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.