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


IFLAB-ZINC02456190

 MMsINC code: MMs01989492
Type: Ionized
Formula: C9H7N2O3-
SMILES:   O=C1Nc2c(NC1)cc(cc2)C(=O)[O-]
InChI:   InChI=1/C9H8N2O3/c12-8-4-10-7-3-5(9(13)14)1-2-6(7)11-8/h1-3,10H,4H2,(H,11,12)(H,13,14)/p-1

Download   format file 
Drug Similarity  |  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)=55.4103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.166 g/mol  logS: -1.76212  SlogP: -0.5859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012216  Sterimol/B1: 2.37163  Sterimol/B2: 2.37197  Sterimol/B3: 3.0536
  Sterimol/B4: 4.9945  Sterimol/L: 12.0977 
 
 Surface and Volume Properties
  Accessible surface: 358.298  Positive charged surface: 195.731  Negative charged surface: 162.567  Volume: 165.125
  Hydrophobic surface: 160.893  Hydrophilic surface: 197.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01989491
IFLAB-ZINC02456190