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


CHEMBLOCK-ZINC01429848

 MMsINC code: MMs00523106
Type: Neutral
Formula: C15H17FN4O3
SMILES:   Fc1ccc(NC(=O)CCCn2nc(C)c([N+](=O)[O-])c2C)cc1
InChI:   InChI=1/C15H17FN4O3/c1-10-15(20(22)23)11(2)19(18-10)9-3-4-14(21)17-13-7-5-12(16)6-8-13/h5-8H,3-4,9H2,1-2H3,(H,17,21)

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)=69.9802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.324 g/mol  logS: -3.50704  SlogP: 3.23254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711409  Sterimol/B1: 2.32115  Sterimol/B2: 3.05538  Sterimol/B3: 5.2109
  Sterimol/B4: 6.22317  Sterimol/L: 17.6093 
 
 Surface and Volume Properties
  Accessible surface: 573.516  Positive charged surface: 310.817  Negative charged surface: 262.699  Volume: 289.125
  Hydrophobic surface: 435.342  Hydrophilic surface: 138.174
 
 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.