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


NIH-ZINC02493799

 MMsINC code: MMs02524032
Type: Neutral
Formula: C16H15N3O3
SMILES:   Oc1ccccc1-c1nc(cc(n1)/C(=C(\OCC)/O)/C#N)C
InChI:   InChI=1/C16H15N3O3/c1-3-22-16(21)12(9-17)13-8-10(2)18-15(19-13)11-6-4-5-7-14(11)20/h4-8,20-21H,3H2,1-2H3/b16-12+

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)=53.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.314 g/mol  logS: -4.02221  SlogP: 2.9443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464419  Sterimol/B1: 3.03683  Sterimol/B2: 4.50747  Sterimol/B3: 4.56955
  Sterimol/B4: 7.25643  Sterimol/L: 15.3851 
 
 Surface and Volume Properties
  Accessible surface: 563.225  Positive charged surface: 350.464  Negative charged surface: 207.752  Volume: 282.375
  Hydrophobic surface: 389.679  Hydrophilic surface: 173.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.