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


CHEMDIV-ZINC00509776

 MMsINC code: MMs00854312
Type: Neutral
Formula: C21H15FN2O
SMILES:   Fc1cc(ccc1)C1=Nc2c(N=C(C1)c1ccccc1O)cccc2
InChI:   InChI=1/C21H15FN2O/c22-15-7-5-6-14(12-15)19-13-20(16-8-1-4-11-21(16)25)24-18-10-3-2-9-17(18)23-19/h1-12,25H,13H2

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)=121.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.362 g/mol  logS: -5.79575  SlogP: 5.1766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111271  Sterimol/B1: 2.87205  Sterimol/B2: 3.49291  Sterimol/B3: 4.14922
  Sterimol/B4: 9.54685  Sterimol/L: 13.1452 
 
 Surface and Volume Properties
  Accessible surface: 562.585  Positive charged surface: 303.938  Negative charged surface: 258.647  Volume: 313.625
  Hydrophobic surface: 512.507  Hydrophilic surface: 50.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.