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


PUBCHEM-ZINC00039873

 MMsINC code: MMs02628667
Type: Neutral
Formula: C9H11IN2O4
SMILES:   IC1=CN(C2OC(CC2)CO)C(=O)NC1=O
InChI:   InChI=1/C9H11IN2O4/c10-6-3-12(9(15)11-8(6)14)7-2-1-5(4-13)16-7/h3,5,7,13H,1-2,4H2,(H,11,14,15)/t5-,7+/m1/s1

Download   format file 
Drug Similarity  |  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)=16.4221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.101 g/mol  logS: -2.55409  SlogP: 0.4209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696383  Sterimol/B1: 3.01331  Sterimol/B2: 3.22388  Sterimol/B3: 4.81342
  Sterimol/B4: 5.30695  Sterimol/L: 12.3878 
 
 Surface and Volume Properties
  Accessible surface: 438.581  Positive charged surface: 239.856  Negative charged surface: 198.725  Volume: 216.875
  Hydrophobic surface: 273.771  Hydrophilic surface: 164.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.