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


PUBCHEM-ZINC06091160

 MMsINC code: MMs03537137
Type: Neutral
Formula: C9H12IN3O5
SMILES:   IC1=CN(C2OC(CO)C(O)C2O)C(=O)N=C1N
InChI:   InChI=1/C9H12IN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6+,8+/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)=60.0796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.115 g/mol  logS: -1.94623  SlogP: -1.3965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981287  Sterimol/B1: 3.02265  Sterimol/B2: 4.16054  Sterimol/B3: 4.67736
  Sterimol/B4: 5.68715  Sterimol/L: 11.8961 
 
 Surface and Volume Properties
  Accessible surface: 455.469  Positive charged surface: 252.278  Negative charged surface: 203.191  Volume: 234.375
  Hydrophobic surface: 193.525  Hydrophilic surface: 261.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.