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


CHEMBLOCK-ZINC00053794

 MMsINC code: MMs00490483
Type: Neutral
Formula: C11H10N4O3
SMILES:   O=C(NCc1ccccc1)c1[nH]ncc1[N+](=O)[O-]
InChI:   InChI=1/C11H10N4O3/c16-11(10-9(15(17)18)7-13-14-10)12-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,12,16)(H,13,14)

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)=38.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.226 g/mol  logS: -2.6781  SlogP: 1.5143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768979  Sterimol/B1: 3.61701  Sterimol/B2: 3.62027  Sterimol/B3: 3.6209
  Sterimol/B4: 4.62822  Sterimol/L: 14.7678 
 
 Surface and Volume Properties
  Accessible surface: 452.292  Positive charged surface: 241.497  Negative charged surface: 210.794  Volume: 213.625
  Hydrophobic surface: 276.874  Hydrophilic surface: 175.418
 
 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: no related molecules available.