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


NCID-ZINC01574017

 MMsINC code: MMs02233279
Type: Neutral
Formula: C7H6N4O3
SMILES:   O(n1nnc2c1cccc2[N+](=O)[O-])C
InChI:   InChI=1/C7H6N4O3/c1-14-10-5-3-2-4-6(11(12)13)7(5)8-9-10/h2-4H,1H3

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)=43.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.15 g/mol  logS: -1.97368  SlogP: 0.3979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011085  Sterimol/B1: 2.37495  Sterimol/B2: 2.37515  Sterimol/B3: 4.41732
  Sterimol/B4: 4.53444  Sterimol/L: 12.2155 
 
 Surface and Volume Properties
  Accessible surface: 358.643  Positive charged surface: 172.872  Negative charged surface: 185.771  Volume: 156
  Hydrophobic surface: 219.211  Hydrophilic surface: 139.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.