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


ENAMINE-ZINC05256364

 MMsINC code: MMs01602272
Type: Neutral
Formula: C19H16FN3O
SMILES:   Fc1cc(ccc1)\C=C\C(=O)Nc1n(ncc1)Cc1ccccc1
InChI:   InChI=1/C19H16FN3O/c20-17-8-4-7-15(13-17)9-10-19(24)22-18-11-12-21-23(18)14-16-5-2-1-3-6-16/h1-13H,14H2,(H,22,24)/b10-9+

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)=87.1894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.355 g/mol  logS: -4.56488  SlogP: 3.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047709  Sterimol/B1: 2.16844  Sterimol/B2: 2.26763  Sterimol/B3: 4.83042
  Sterimol/B4: 8.61852  Sterimol/L: 16.9513 
 
 Surface and Volume Properties
  Accessible surface: 585.596  Positive charged surface: 312.756  Negative charged surface: 272.839  Volume: 309.375
  Hydrophobic surface: 529.285  Hydrophilic surface: 56.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.