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


PUBCHEM-ZINC05117038

 MMsINC code: MMs03204661
Type: Ionized
Formula: C8H9IN3O5-
SMILES:   ICC1OC(n2ccnc2[N+](=O)[O-])C([O-])C1O
InChI:   InChI=1/C8H9IN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13H,3H2/q-1/t4-,5-,6+,7-/m1/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)=65.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.08 g/mol  logS: -2.922  SlogP: 0.3792  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121912  Sterimol/B1: 3.01382  Sterimol/B2: 3.74321  Sterimol/B3: 3.85003
  Sterimol/B4: 6.06579  Sterimol/L: 10.8637 
 
 Surface and Volume Properties
  Accessible surface: 427.882  Positive charged surface: 173.796  Negative charged surface: 254.086  Volume: 216
  Hydrophobic surface: 234.326  Hydrophilic surface: 193.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs03204660
PUBCHEM-ZINC05117038