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


PUBCHEM-ZINC06373525

 MMsINC code: MMs03691055
Type: Neutral
Formula: C12H10N2O4
SMILES:   OC(=O)c1c2[nH]cc(c2ccc1)\C=C(\[N+](=O)[O-])/C
InChI:   InChI=1/C12H10N2O4/c1-7(14(17)18)5-8-6-13-11-9(8)3-2-4-10(11)12(15)16/h2-6,13H,1H3,(H,15,16)/b7-5-

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)=70.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.222 g/mol  logS: -2.95718  SlogP: 2.5036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0386659  Sterimol/B1: 2.5709  Sterimol/B2: 3.48761  Sterimol/B3: 4.35956
  Sterimol/B4: 4.38567  Sterimol/L: 13.778 
 
 Surface and Volume Properties
  Accessible surface: 434.32  Positive charged surface: 222.593  Negative charged surface: 207.293  Volume: 214.25
  Hydrophobic surface: 249.03  Hydrophilic surface: 185.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03691056
PUBCHEM-ZINC06373525