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


NCID-ZINC05439601

 MMsINC code: MMs02462925
Type: Neutral
Formula: C11H13N3O5
SMILES:   O1C(CO)C(O)C(O)C1N1C=Nc2[nH]ccc2C1=O
InChI:   InChI=1/C11H13N3O5/c15-3-6-7(16)8(17)11(19-6)14-4-13-9-5(10(14)18)1-2-12-9/h1-2,4,6-8,11-12,15-17H,3H2/t6-,7+,8+,11+/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)=81.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.241 g/mol  logS: -0.30081  SlogP: -1.4307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660187  Sterimol/B1: 3.22039  Sterimol/B2: 3.6264  Sterimol/B3: 3.94391
  Sterimol/B4: 5.09294  Sterimol/L: 13.1775 
 
 Surface and Volume Properties
  Accessible surface: 440.195  Positive charged surface: 279.254  Negative charged surface: 160.94  Volume: 224.625
  Hydrophobic surface: 178.904  Hydrophilic surface: 261.291
 
 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


MMs02462926
NCID-ZINC05439601