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


NCID-ZINC05724125

 MMsINC code: MMs02490913
Type: Neutral
Formula: C14H14N2O5
SMILES:   O1C(=NC(\C=N\C(C(O)C)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C14H14N2O5/c1-8(17)11(13(18)19)15-7-10-14(20)21-12(16-10)9-5-3-2-4-6-9/h2-8,10-11,17H,1H3,(H,18,19)/b15-7+/t8-,10-,11+/m1/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)=74.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.275 g/mol  logS: -2.96557  SlogP: 0.2634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162634  Sterimol/B1: 2.44173  Sterimol/B2: 4.30217  Sterimol/B3: 5.71086
  Sterimol/B4: 6.08526  Sterimol/L: 14.0249 
 
 Surface and Volume Properties
  Accessible surface: 515.855  Positive charged surface: 294.136  Negative charged surface: 221.719  Volume: 261.375
  Hydrophobic surface: 292.037  Hydrophilic surface: 223.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02490914
NCID-ZINC05724125