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


PUBCHEM-ZINC03606312

 MMsINC code: MMs03020339
Type: Neutral
Formula: C10H11IN2O4
SMILES:   Ic1cc(cc([N+](=O)[O-])c1O)CC(=O)NCC
InChI:   InChI=1/C10H11IN2O4/c1-2-12-9(14)5-6-3-7(11)10(15)8(4-6)13(16)17/h3-4,15H,2,5H2,1H3,(H,12,14)

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)=58.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.112 g/mol  logS: -3.33949  SlogP: 1.58357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0614084  Sterimol/B1: 2.81459  Sterimol/B2: 3.5838  Sterimol/B3: 4.73911
  Sterimol/B4: 5.99052  Sterimol/L: 14.0984 
 
 Surface and Volume Properties
  Accessible surface: 479.54  Positive charged surface: 236.988  Negative charged surface: 242.553  Volume: 231.375
  Hydrophobic surface: 302.463  Hydrophilic surface: 177.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.