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


AURORAFEINCHEMIE-ZINC02391434

 MMsINC code: MMs00452995
Type: Ionized
Formula: C9H5FN5O3-
SMILES:   Fc1cc(C(=O)[O-])c(NC(=O)c2[nH]nnn2)cc1
InChI:   InChI=1/C9H6FN5O3/c10-4-1-2-6(5(3-4)9(17)18)11-8(16)7-12-14-15-13-7/h1-3H,(H,11,16)(H,17,18)(H,12,13,14,15)/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)=8.06374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.169 g/mol  logS: -1.6621  SlogP: -1.0454  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.49692e-08  Sterimol/B1: 2.09704  Sterimol/B2: 2.09756  Sterimol/B3: 2.49633
  Sterimol/B4: 6.79969  Sterimol/L: 13.4622 
 
 Surface and Volume Properties
  Accessible surface: 398.248  Positive charged surface: 149.659  Negative charged surface: 214.557  Volume: 191.25
  Hydrophobic surface: 205.31  Hydrophilic surface: 192.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs00452994
AURORAFEINCHEMIE-ZINC02391434