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


ENAMINE-ZINC06640714

 MMsINC code: MMs01689035
Type: Tautomer
Formula: C16H12ClN3O3
SMILES:   Clc1ccc(N\N=C\2/c3c(N(C)C/2=O)cccc3)cc1C(O)=O
InChI:   InChI=1/C16H12ClN3O3/c1-20-13-5-3-2-4-10(13)14(15(20)21)19-18-9-6-7-12(17)11(8-9)16(22)23/h2-8,18H,1H3,(H,22,23)/b19-14-

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)=94.1524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.743 g/mol  logS: -4.25434  SlogP: 2.8308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00275928  Sterimol/B1: 2.10279  Sterimol/B2: 2.25464  Sterimol/B3: 2.51309
  Sterimol/B4: 7.75969  Sterimol/L: 16.4199 
 
 Surface and Volume Properties
  Accessible surface: 546.1  Positive charged surface: 301.117  Negative charged surface: 244.982  Volume: 282.625
  Hydrophobic surface: 401.041  Hydrophilic surface: 145.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01689034
ENAMINE-ZINC06640714