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


ASINEX-ZINC00867716

 MMsINC code: MMs00200346
Type: Neutral
Formula: C17H12FN5O3
SMILES:   Fc1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H12FN5O3/c18-13-6-4-12(5-7-13)15-9-16(21-20-15)17(24)22-19-10-11-2-1-3-14(8-11)23(25)26/h1-10H,(H,20,21)(H,22,24)/b19-10+

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)=95.1541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.313 g/mol  logS: -5.6075  SlogP: 2.8879  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00707e-07  Sterimol/B1: 2.09763  Sterimol/B2: 2.10221  Sterimol/B3: 2.5559
  Sterimol/B4: 6.11916  Sterimol/L: 21.836 
 
 Surface and Volume Properties
  Accessible surface: 595.375  Positive charged surface: 269.037  Negative charged surface: 326.337  Volume: 303.875
  Hydrophobic surface: 373.961  Hydrophilic surface: 221.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.