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


NCID-ZINC05724126

 MMsINC code: MMs02490916
Type: Ionized
Formula: C14H13N2O5-
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)/p-1/b15-7+/t8-,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)=72.4371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.267 g/mol  logS: -3.22602  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161789  Sterimol/B1: 1.969  Sterimol/B2: 2.50185  Sterimol/B3: 5.94091
  Sterimol/B4: 6.35874  Sterimol/L: 13.4269 
 
 Surface and Volume Properties
  Accessible surface: 511.539  Positive charged surface: 271.352  Negative charged surface: 240.187  Volume: 256.75
  Hydrophobic surface: 299.014  Hydrophilic surface: 212.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs02490915
NCID-ZINC05724126