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


COMGENEX-ZINC06712727

 MMsINC code: MMs01192053
Type: Ionized
Formula: C23H18FN4O3-
SMILES:   Fc1ccccc1C(=O)NCCc1nc2cc(ccc2n1Cc1ccncc1)C(=O)[O-]
InChI:   InChI=1/C23H19FN4O3/c24-18-4-2-1-3-17(18)22(29)26-12-9-21-27-19-13-16(23(30)31)5-6-20(19)28(21)14-15-7-10-25-11-8-15/h1-8,10-11,13H,9,12,14H2,(H,26,29)(H,30,31)/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)=64.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.42 g/mol  logS: -4.5405  SlogP: 2.22107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672529  Sterimol/B1: 2.40748  Sterimol/B2: 3.87571  Sterimol/B3: 5.00473
  Sterimol/B4: 7.55937  Sterimol/L: 19.6299 
 
 Surface and Volume Properties
  Accessible surface: 662.551  Positive charged surface: 381.937  Negative charged surface: 280.613  Volume: 381.75
  Hydrophobic surface: 496.607  Hydrophilic surface: 165.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01192052
COMGENEX-ZINC06712727