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


CHEMBLOCK-ZINC04626060

 MMsINC code: MMs00565972
Type: Tautomer
Formula: C17H16ClN3O3
SMILES:   Clc1ccc(cc1)C\1N(CCc2nc[nH]c2)C(=O)C(=O)/C/1=C(/O)\C
InChI:   InChI=1/C17H16ClN3O3/c1-10(22)14-15(11-2-4-12(18)5-3-11)21(17(24)16(14)23)7-6-13-8-19-9-20-13/h2-5,8-9,15,22H,6-7H2,1H3,(H,19,20)/b14-10-/t15-/m1/s1

Download   format file 
Drug Similarity  |  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)=66.1173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.786 g/mol  logS: -3.42286  SlogP: 2.68567  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147629  Sterimol/B1: 2.43753  Sterimol/B2: 4.54169  Sterimol/B3: 5.95547
  Sterimol/B4: 7.64306  Sterimol/L: 14.3403 
 
 Surface and Volume Properties
  Accessible surface: 567.785  Positive charged surface: 311.21  Negative charged surface: 256.575  Volume: 308.125
  Hydrophobic surface: 390.961  Hydrophilic surface: 176.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00565969
CHEMBLOCK-ZINC04626060