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


MAYBRIDGE-ZINC00125341

 MMsINC code: MMs02136156
Type: Neutral
Formula: C10H9N3O3
SMILES:   O(C)c1ccc([N+](=O)[O-])cc1-c1n[nH]cc1
InChI:   InChI=1/C10H9N3O3/c1-16-10-3-2-7(13(14)15)6-8(10)9-4-5-11-12-9/h2-6H,1H3,(H,11,12)

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)=73.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.2 g/mol  logS: -3.05671  SlogP: 1.9935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102819  Sterimol/B1: 2.33569  Sterimol/B2: 2.37278  Sterimol/B3: 2.37731
  Sterimol/B4: 8.89336  Sterimol/L: 11.8313 
 
 Surface and Volume Properties
  Accessible surface: 406.576  Positive charged surface: 222.297  Negative charged surface: 184.278  Volume: 192.5
  Hydrophobic surface: 235.972  Hydrophilic surface: 170.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.