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


ENAMINE-ZINC03273741

 MMsINC code: MMs01344146
Type: Neutral
Formula: C18H16N4O4
SMILES:   O(C)c1cc(ccc1OC)-c1nn(cc1C=C(C#N)C#N)CCC(O)=O
InChI:   InChI=1/C18H16N4O4/c1-25-15-4-3-13(8-16(15)26-2)18-14(7-12(9-19)10-20)11-22(21-18)6-5-17(23)24/h3-4,7-8,11H,5-6H2,1-2H3,(H,23,24)

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)=81.5021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.35 g/mol  logS: -3.33234  SlogP: 2.73897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771725  Sterimol/B1: 2.48577  Sterimol/B2: 4.96522  Sterimol/B3: 6.0632
  Sterimol/B4: 8.13811  Sterimol/L: 16.4906 
 
 Surface and Volume Properties
  Accessible surface: 624.238  Positive charged surface: 403.066  Negative charged surface: 221.172  Volume: 326.5
  Hydrophobic surface: 343.437  Hydrophilic surface: 280.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs01344147
ENAMINE-ZINC03273741