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


ACROSORGANICS-ZINC03958399

 MMsINC code: MMs00016434
Type: Neutral
Formula: C6H5N3O4
SMILES:   OC(=O)c1cc([N+](=O)[O-])cnc1N
InChI:   InChI=1/C6H5N3O4/c7-5-4(6(10)11)1-3(2-8-5)9(12)13/h1-2H,(H2,7,8)(H,10,11)

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)=32.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.123 g/mol  logS: -0.91851  SlogP: 0.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000534362  Sterimol/B1: 2.097  Sterimol/B2: 2.11837  Sterimol/B3: 3.32086
  Sterimol/B4: 4.92841  Sterimol/L: 10.5918 
 
 Surface and Volume Properties
  Accessible surface: 328.004  Positive charged surface: 174.448  Negative charged surface: 153.556  Volume: 138.75
  Hydrophobic surface: 78.6768  Hydrophilic surface: 249.3272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00016435
ACROSORGANICS-ZINC03958399