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


CHEMBRIDGE-ZINC03880074

 MMsINC code: MMs00756290
Type: Neutral
Formula: C17H18FN3O2
SMILES:   Fc1ccccc1CN1CCN(CC1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H18FN3O2/c18-17-4-2-1-3-14(17)13-19-9-11-20(12-10-19)15-5-7-16(8-6-15)21(22)23/h1-8H,9-13H2

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)=153.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.348 g/mol  logS: -4.21213  SlogP: 3.3225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740493  Sterimol/B1: 2.35767  Sterimol/B2: 4.16633  Sterimol/B3: 4.60578
  Sterimol/B4: 5.03678  Sterimol/L: 16.7265 
 
 Surface and Volume Properties
  Accessible surface: 542.112  Positive charged surface: 305.219  Negative charged surface: 236.894  Volume: 291.125
  Hydrophobic surface: 441.753  Hydrophilic surface: 100.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00756291
CHEMBRIDGE-ZINC03880074