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


IBS-ZINC02083244

 MMsINC code: MMs01781715
Type: Neutral
Formula: C11H15N3O5
SMILES:   O=C1NC(=O)NC(=O)C1=CNCCCCCC(O)=O
InChI:   InChI=1/C11H15N3O5/c15-8(16)4-2-1-3-5-12-6-7-9(17)13-11(19)14-10(7)18/h6,12H,1-5H2,(H,15,16)(H2,13,14,17,18,19)

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)=-21.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -1.05996  SlogP: -0.5291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127794  Sterimol/B1: 2.4639  Sterimol/B2: 2.59159  Sterimol/B3: 3.39457
  Sterimol/B4: 4.61813  Sterimol/L: 18.2304 
 
 Surface and Volume Properties
  Accessible surface: 502.331  Positive charged surface: 324.947  Negative charged surface: 177.385  Volume: 236.125
  Hydrophobic surface: 199.06  Hydrophilic surface: 303.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01781716
IBS-ZINC02083244