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


ENAMINE-ZINC03227372

 MMsINC code: MMs01317033
Type: Neutral
Formula: C20H14N3O3-
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1\C=C(\C#N)/C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C20H15N3O3/c1-26-18-9-7-14(8-10-18)19-16(11-15(12-21)20(24)25)13-23(22-19)17-5-3-2-4-6-17/h2-11,13H,1H3,(H,24,25)/p-1/b15-11-

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)=69.1836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.35 g/mol  logS: -5.10698  SlogP: 2.20478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310839  Sterimol/B1: 2.59922  Sterimol/B2: 3.67297  Sterimol/B3: 3.90865
  Sterimol/B4: 9.88351  Sterimol/L: 16.8895 
 
 Surface and Volume Properties
  Accessible surface: 610.113  Positive charged surface: 303.839  Negative charged surface: 306.274  Volume: 325.875
  Hydrophobic surface: 428.376  Hydrophilic surface: 181.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01317034
ENAMINE-ZINC03227372