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


PUBCHEM-ZINC03797161

 MMsINC code: MMs03076462
Type: Ionized
Formula: C10H11IN5O4-
SMILES:   Ic1nn(c2ncnc(N)c12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C10H11IN5O4/c11-7-4-8(12)13-2-14-9(4)16(15-7)10-6(19)5(18)3(1-17)20-10/h2-3,5-6,10,17-18H,1H2,(H2,12,13,14)/q-1/t3-,5-,6-,10-/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)=48.6206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.133 g/mol  logS: -2.2  SlogP: -0.8417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750042  Sterimol/B1: 2.40004  Sterimol/B2: 2.48188  Sterimol/B3: 4.45058
  Sterimol/B4: 7.79731  Sterimol/L: 13.1791 
 
 Surface and Volume Properties
  Accessible surface: 482.13  Positive charged surface: 259.184  Negative charged surface: 217.409  Volume: 251.5
  Hydrophobic surface: 231.651  Hydrophilic surface: 250.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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:  
   
Parent related molecule:


MMs03076461
PUBCHEM-ZINC03797161