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


ENAMINE-ZINC04949692

 MMsINC code: MMs01569520
Type: Neutral
Formula: C15H9ClN3O3-
SMILES:   Clc1cc2NC(=O)/C(=N/Nc3ccc(cc3)C(=O)[O-])/c2cc1
InChI:   InChI=1/C15H10ClN3O3/c16-9-3-6-11-12(7-9)17-14(20)13(11)19-18-10-4-1-8(2-5-10)15(21)22/h1-7,18H,(H,21,22)(H,17,19,20)/p-1

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)=89.5101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.708 g/mol  logS: -4.62078  SlogP: 1.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238479  Sterimol/B1: 2.45405  Sterimol/B2: 3.34232  Sterimol/B3: 3.45222
  Sterimol/B4: 6.51923  Sterimol/L: 16.383 
 
 Surface and Volume Properties
  Accessible surface: 516.248  Positive charged surface: 218.337  Negative charged surface: 297.91  Volume: 266.875
  Hydrophobic surface: 317.276  Hydrophilic surface: 198.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01569521
ENAMINE-ZINC04949692