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


CHEMBRIDGE-ZINC04984045

 MMsINC code: MMs00819377
Type: Neutral
Formula: C12H16FN3O2
SMILES:   Fc1cc([N+](=O)[O-])ccc1N1CCN(CC1)CC
InChI:   InChI=1/C12H16FN3O2/c1-2-14-5-7-15(8-6-14)12-4-3-10(16(17)18)9-11(12)13/h3-4,9H,2,5-8H2,1H3

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)=125.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.277 g/mol  logS: -2.77144  SlogP: 1.8758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894252  Sterimol/B1: 2.62503  Sterimol/B2: 3.07791  Sterimol/B3: 4.02429
  Sterimol/B4: 4.79265  Sterimol/L: 15.6162 
 
 Surface and Volume Properties
  Accessible surface: 462.921  Positive charged surface: 285.404  Negative charged surface: 177.517  Volume: 232.25
  Hydrophobic surface: 344.918  Hydrophilic surface: 118.003
 
 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


MMs00819378
CHEMBRIDGE-ZINC04984045