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


ASINEX-ZINC02106570

 MMsINC code: MMs00263852
Type: Neutral
Formula: C9H11N3O5
SMILES:   O=C1NC(=O)NC(=C1)C(=O)NCCCC(O)=O
InChI:   InChI=1/C9H11N3O5/c13-6-4-5(11-9(17)12-6)8(16)10-3-1-2-7(14)15/h4H,1-3H2,(H,10,16)(H,14,15)(H2,11,12,13,17)

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)=-24.8544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.203 g/mol  logS: -0.96395  SlogP: -1.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124165  Sterimol/B1: 2.37442  Sterimol/B2: 2.37657  Sterimol/B3: 2.82325
  Sterimol/B4: 5.69262  Sterimol/L: 15.7455 
 
 Surface and Volume Properties
  Accessible surface: 438.527  Positive charged surface: 261.121  Negative charged surface: 177.406  Volume: 199.125
  Hydrophobic surface: 146.156  Hydrophilic surface: 292.371
 
 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


MMs00263853
ASINEX-ZINC02106570