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


CHEMDIV-ZINC06825398

 MMsINC code: MMs01044847
Type: Neutral
Formula: C21H15F2N3O
SMILES:   Fc1ccccc1-c1oc(nn1)C(Nc1ccccc1F)c1ccccc1
InChI:   InChI=1/C21H15F2N3O/c22-16-11-5-4-10-15(16)20-25-26-21(27-20)19(14-8-2-1-3-9-14)24-18-13-7-6-12-17(18)23/h1-13,19,24H/t19-/m1/s1

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)=107.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.367 g/mol  logS: -7.10595  SlogP: 5.3118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126403  Sterimol/B1: 2.507  Sterimol/B2: 3.7951  Sterimol/B3: 4.1056
  Sterimol/B4: 8.80259  Sterimol/L: 17.004 
 
 Surface and Volume Properties
  Accessible surface: 614.195  Positive charged surface: 308.088  Negative charged surface: 306.107  Volume: 331.625
  Hydrophobic surface: 554.458  Hydrophilic surface: 59.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.