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


PUBCHEM-ZINC05131886

 MMsINC code: MMs03206801
Type: Neutral
Formula: C10H13IN6O4
SMILES:   ICC1OC(n2c3N=C(NC(=O)c3nc2N)N)C(O)C1O
InChI:   InChI=1/C10H13IN6O4/c11-1-2-4(18)5(19)8(21-2)17-6-3(14-10(17)13)7(20)16-9(12)15-6/h2,4-5,8,18-19H,1H2,(H2,13,14)(H3,12,15,16,20)/t2-,4-,5-,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)=46.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.156 g/mol  logS: -2.99909  SlogP: -1.6954  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104118  Sterimol/B1: 4.40773  Sterimol/B2: 4.47619  Sterimol/B3: 4.6225
  Sterimol/B4: 4.63138  Sterimol/L: 13.4351 
 
 Surface and Volume Properties
  Accessible surface: 514.102  Positive charged surface: 296.674  Negative charged surface: 217.427  Volume: 264.25
  Hydrophobic surface: 189.991  Hydrophilic surface: 324.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03206802
PUBCHEM-ZINC05131886