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


NANOSIN-ZINC01005034

 MMsINC code: MMs02193364
Type: Ionized
Formula: C7H7N2O5-
SMILES:   O=C1N(CCO)C(=O)NC(=C1)C(=O)[O-]
InChI:   InChI=1/C7H8N2O5/c10-2-1-9-5(11)3-4(6(12)13)8-7(9)14/h3,10H,1-2H2,(H,8,14)(H,12,13)/p-1

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)=-11.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.142 g/mol  logS: -0.65961  SlogP: -2.8357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589745  Sterimol/B1: 2.56271  Sterimol/B2: 2.79836  Sterimol/B3: 3.21481
  Sterimol/B4: 5.49699  Sterimol/L: 11.3941 
 
 Surface and Volume Properties
  Accessible surface: 351.294  Positive charged surface: 182.368  Negative charged surface: 168.926  Volume: 157.5
  Hydrophobic surface: 131.151  Hydrophilic surface: 220.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs02193363
NANOSIN-ZINC01005034