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


NCID-ZINC01579580

 MMsINC code: MMs02237367
Type: Neutral
Formula: C4H4IN3O2
SMILES:   Ic1nc([N+](=O)[O-])cn1C
InChI:   InChI=1/C4H4IN3O2/c1-7-2-3(8(9)10)6-4(7)5/h2H,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)=41.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.999 g/mol  logS: -2.57786  SlogP: 1.2921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255376  Sterimol/B1: 2.36415  Sterimol/B2: 2.51279  Sterimol/B3: 2.62614
  Sterimol/B4: 5.8326  Sterimol/L: 9.73654 
 
 Surface and Volume Properties
  Accessible surface: 329.309  Positive charged surface: 117.067  Negative charged surface: 212.242  Volume: 138.375
  Hydrophobic surface: 187.588  Hydrophilic surface: 141.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.