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


ENAMINE-ZINC03394023

 MMsINC code: MMs01415526
Type: Tautomer
Formula: C17H14N4O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(/C#N)\C(O)=O)CCC#N
InChI:   InChI=1/C17H14N4O3/c1-24-15-5-3-12(4-6-15)16-14(9-13(10-19)17(22)23)11-21(20-16)8-2-7-18/h3-6,9,11H,2,8H2,1H3,(H,22,23)/b13-9+

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)=68.9339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.324 g/mol  logS: -3.28196  SlogP: 2.73037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468727  Sterimol/B1: 2.62452  Sterimol/B2: 3.6127  Sterimol/B3: 4.648
  Sterimol/B4: 8.54123  Sterimol/L: 16.7738 
 
 Surface and Volume Properties
  Accessible surface: 583.622  Positive charged surface: 352.673  Negative charged surface: 230.949  Volume: 301.5
  Hydrophobic surface: 312.651  Hydrophilic surface: 270.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01415525
ENAMINE-ZINC03394023