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


PUBCHEM-ZINC05566099

 MMsINC code: MMs03308443
Type: Neutral
Formula: C10H10N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1N\N=C(\C=C)/C
InChI:   InChI=1/C10H10N4O4/c1-3-7(2)11-12-9-5-4-8(13(15)16)6-10(9)14(17)18/h3-6,12H,1H2,2H3/b11-7-

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)=94.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.214 g/mol  logS: -3.62186  SlogP: 2.4768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00628979  Sterimol/B1: 2.03633  Sterimol/B2: 2.295  Sterimol/B3: 2.46834
  Sterimol/B4: 6.93005  Sterimol/L: 14.3193 
 
 Surface and Volume Properties
  Accessible surface: 442.021  Positive charged surface: 175.417  Negative charged surface: 266.604  Volume: 213.5
  Hydrophobic surface: 237.947  Hydrophilic surface: 204.074
 
 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.