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


NCID-ZINC05519740

 MMsINC code: MMs02470186
Type: Neutral
Formula: C9H13N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(OC)=O
InChI:   InChI=1/C9H13N3O6/c1-17-9(16)7-10-3-12(11-7)8-6(15)5(14)4(2-13)18-8/h3-6,8,13-15H,2H2,1H3/t4-,5+,6-,8-/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)=100.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.218 g/mol  logS: 0.34447  SlogP: -2.2283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524385  Sterimol/B1: 3.04001  Sterimol/B2: 3.76292  Sterimol/B3: 3.83048
  Sterimol/B4: 4.92549  Sterimol/L: 14.9036 
 
 Surface and Volume Properties
  Accessible surface: 472.966  Positive charged surface: 358.918  Negative charged surface: 114.048  Volume: 218.125
  Hydrophobic surface: 238.147  Hydrophilic surface: 234.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02470187
NCID-ZINC05519740