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


ENAMINE-ZINC03394023

 MMsINC code: MMs01415525
Type: Neutral
Formula: C17H13N4O3-
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)/p-1/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)=34.7852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.316 g/mol  logS: -3.54241  SlogP: 1.39567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621485  Sterimol/B1: 2.6507  Sterimol/B2: 3.70387  Sterimol/B3: 4.49256
  Sterimol/B4: 8.50566  Sterimol/L: 16.623 
 
 Surface and Volume Properties
  Accessible surface: 582.857  Positive charged surface: 331.192  Negative charged surface: 251.666  Volume: 302
  Hydrophobic surface: 317.118  Hydrophilic surface: 265.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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


MMs01415526
ENAMINE-ZINC03394023