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


ENAMINE-ZINC03538324

 MMsINC code: MMs01497354
Type: Neutral
Formula: C15H14FN3O3
SMILES:   Fc1ccc(cc1)C(=O)N\N=C\c1c(O)c(ncc1CO)C
InChI:   InChI=1/C15H14FN3O3/c1-9-14(21)13(11(8-20)6-17-9)7-18-19-15(22)10-2-4-12(16)5-3-10/h2-7,20-21H,8H2,1H3,(H,19,22)/b18-7+

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)=95.2721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.293 g/mol  logS: -2.29745  SlogP: 1.75732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640506  Sterimol/B1: 2.08256  Sterimol/B2: 2.46453  Sterimol/B3: 2.51724
  Sterimol/B4: 8.58949  Sterimol/L: 16.1596 
 
 Surface and Volume Properties
  Accessible surface: 536.193  Positive charged surface: 341.385  Negative charged surface: 194.808  Volume: 271.875
  Hydrophobic surface: 376.558  Hydrophilic surface: 159.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.