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


PUBCHEM-ZINC04824885

 MMsINC code: MMs03175879
Type: Neutral
Formula: C12H15N3O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(nc1N)cccc2
InChI:   InChI=1/C12H15N3O4/c13-12-14-6-3-1-2-4-7(6)15(12)11-10(18)9(17)8(5-16)19-11/h1-4,8-11,16-18H,5H2,(H2,13,14)/t8-,9+,10+,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)=92.4007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.269 g/mol  logS: -1.5858  SlogP: -0.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939102  Sterimol/B1: 3.07041  Sterimol/B2: 3.6741  Sterimol/B3: 3.96942
  Sterimol/B4: 7.06528  Sterimol/L: 11.5479 
 
 Surface and Volume Properties
  Accessible surface: 441.379  Positive charged surface: 300.617  Negative charged surface: 140.762  Volume: 231
  Hydrophobic surface: 216.653  Hydrophilic surface: 224.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03175880
PUBCHEM-ZINC04824885