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


NCID-ZINC05544886

 MMsINC code: MMs02473428
Type: Neutral
Formula: C11H16IN3O7
SMILES:   IC=1C(=O)NC(OC)=NC=1NC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C11H16IN3O7/c1-21-11-14-8(4(12)9(20)15-11)13-10-7(19)6(18)5(17)3(2-16)22-10/h3,5-7,10,16-19H,2H2,1H3,(H2,13,14,15,20)/t3-,5+,6+,7-,10-/m0/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)=51.3305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.167 g/mol  logS: -2.10099  SlogP: -2.7789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218258  Sterimol/B1: 2.12755  Sterimol/B2: 2.53644  Sterimol/B3: 6.58154
  Sterimol/B4: 7.84473  Sterimol/L: 12.7361 
 
 Surface and Volume Properties
  Accessible surface: 534.817  Positive charged surface: 343.712  Negative charged surface: 191.104  Volume: 283.5
  Hydrophobic surface: 260.38  Hydrophilic surface: 274.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.