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


CHEMBRIDGE-ZINC04997417

 MMsINC code: MMs00824478
Type: Neutral
Formula: C16H25FN4O2
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCN(CC2)CC)cc1N(CC)CC
InChI:   InChI=1/C16H25FN4O2/c1-4-18-7-9-20(10-8-18)15-12-14(19(5-2)6-3)13(17)11-16(15)21(22)23/h11-12H,4-10H2,1-3H3

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)=195.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.4 g/mol  logS: -3.35327  SlogP: 2.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185338  Sterimol/B1: 2.59105  Sterimol/B2: 4.08375  Sterimol/B3: 5.23744
  Sterimol/B4: 8.22556  Sterimol/L: 14.5372 
 
 Surface and Volume Properties
  Accessible surface: 562.09  Positive charged surface: 393.068  Negative charged surface: 169.022  Volume: 313.75
  Hydrophobic surface: 407.805  Hydrophilic surface: 154.285
 
 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


MMs00824479
CHEMBRIDGE-ZINC04997417