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


PUBCHEM-ZINC05495347

 MMsINC code: MMs03286309
Type: Neutral
Formula: C11H13N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1)ccnc2
InChI:   InChI=1/C11H13N3O4/c15-4-8-9(16)10(17)11(18-8)14-5-13-6-1-2-12-3-7(6)14/h1-3,5,8-11,15-17H,4H2/t8-,9+,10+,11-/m0/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)=81.6497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -0.00504  SlogP: -0.8617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104761  Sterimol/B1: 2.88254  Sterimol/B2: 3.28076  Sterimol/B3: 3.55552
  Sterimol/B4: 4.61173  Sterimol/L: 13.6744 
 
 Surface and Volume Properties
  Accessible surface: 438.218  Positive charged surface: 334.678  Negative charged surface: 103.541  Volume: 219
  Hydrophobic surface: 260.802  Hydrophilic surface: 177.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03286310
PUBCHEM-ZINC05495347