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


ENAMINE-ZINC03394050

 MMsINC code: MMs01415537
Type: Neutral
Formula: C17H16N4O4
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(/C#N)\C(O)=O)CCC(=O)N
InChI:   InChI=1/C17H16N4O4/c1-25-14-4-2-11(3-5-14)16-13(8-12(9-18)17(23)24)10-21(20-16)7-6-15(19)22/h2-5,8,10H,6-7H2,1H3,(H2,19,22)(H,23,24)/b12-8+

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)=65.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.339 g/mol  logS: -3.18315  SlogP: 1.69208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527718  Sterimol/B1: 2.50929  Sterimol/B2: 3.07896  Sterimol/B3: 3.88419
  Sterimol/B4: 9.81565  Sterimol/L: 16.7703 
 
 Surface and Volume Properties
  Accessible surface: 601.63  Positive charged surface: 377.634  Negative charged surface: 223.996  Volume: 311
  Hydrophobic surface: 305.226  Hydrophilic surface: 296.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01415538
ENAMINE-ZINC03394050