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


NCID-ZINC01565140

 MMsINC code: MMs02226735
Type: Neutral
Formula: C10H8N2O5
SMILES:   O(C(C#N)c1cc([N+](=O)[O-])ccc1)C(OC)=O
InChI:   InChI=1/C10H8N2O5/c1-16-10(13)17-9(6-11)7-3-2-4-8(5-7)12(14)15/h2-5,9H,1H3/t9-/m0/s1

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)=46.0461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.183 g/mol  logS: -3.01103  SlogP: 2.03798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938622  Sterimol/B1: 2.29036  Sterimol/B2: 4.31917  Sterimol/B3: 4.41111
  Sterimol/B4: 6.07119  Sterimol/L: 14.2653 
 
 Surface and Volume Properties
  Accessible surface: 440.903  Positive charged surface: 217.598  Negative charged surface: 223.305  Volume: 199
  Hydrophobic surface: 237.565  Hydrophilic surface: 203.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.