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


CHEMDIV-ZINC03906351

 MMsINC code: MMs00919068
Type: Neutral
Formula: C17H13ClN4O
SMILES:   Clc1ccc(cc1)\C=C\c1nc(nc(n1)N)-c1ccccc1O
InChI:   InChI=1/C17H13ClN4O/c18-12-8-5-11(6-9-12)7-10-15-20-16(22-17(19)21-15)13-3-1-2-4-14(13)23/h1-10,23H,(H2,19,20,21,22)/b10-7+

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)=16.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.771 g/mol  logS: -5.90992  SlogP: 3.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00107284  Sterimol/B1: 2.13196  Sterimol/B2: 2.15221  Sterimol/B3: 2.56156
  Sterimol/B4: 8.40213  Sterimol/L: 18.26 
 
 Surface and Volume Properties
  Accessible surface: 571.007  Positive charged surface: 292.564  Negative charged surface: 272.907  Volume: 294.125
  Hydrophobic surface: 425.626  Hydrophilic surface: 145.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   

Ions/Tautomers related molecules: no related molecules available.