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


ENAMINE-ZINC02555688

 MMsINC code: MMs01251846
Type: Neutral
Formula: C10H8FN3O2
SMILES:   Fc1ccc(-n2nc(nc2C)C(O)=O)cc1
InChI:   InChI=1/C10H8FN3O2/c1-6-12-9(10(15)16)13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)

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)=71.8206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.191 g/mol  logS: -1.78974  SlogP: 1.41302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484561  Sterimol/B1: 2.07936  Sterimol/B2: 2.1065  Sterimol/B3: 3.37286
  Sterimol/B4: 6.43591  Sterimol/L: 13.6212 
 
 Surface and Volume Properties
  Accessible surface: 409.985  Positive charged surface: 204.679  Negative charged surface: 205.306  Volume: 187.375
  Hydrophobic surface: 262.373  Hydrophilic surface: 147.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs01251847
ENAMINE-ZINC02555688