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


PUBCHEM-ZINC00057296

 MMsINC code: MMs02630805
Type: Neutral
Formula: C11H17N3O4
SMILES:   O1C(CO)C(O)CC1N1C=CC(=NC1=O)N(C)C
InChI:   InChI=1/C11H17N3O4/c1-13(2)9-3-4-14(11(17)12-9)10-5-7(16)8(6-15)18-10/h3-4,7-8,10,15-16H,5-6H2,1-2H3/t7-,8+,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)=45.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.26474  SlogP: -0.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100663  Sterimol/B1: 2.32474  Sterimol/B2: 3.29729  Sterimol/B3: 4.21087
  Sterimol/B4: 5.55904  Sterimol/L: 13.9846 
 
 Surface and Volume Properties
  Accessible surface: 473.484  Positive charged surface: 369.178  Negative charged surface: 104.306  Volume: 235.125
  Hydrophobic surface: 320.036  Hydrophilic surface: 153.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.