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


CHEMBLOCK-ZINC03059651

 MMsINC code: MMs00535078
Type: Neutral
Formula: C21H15ClN2O2
SMILES:   Clc1cc(\C=N\c2ccc(cc2)-c2oc3cc(ccc3n2)C)c(O)cc1
InChI:   InChI=1/C21H15ClN2O2/c1-13-2-8-18-20(10-13)26-21(24-18)14-3-6-17(7-4-14)23-12-15-11-16(22)5-9-19(15)25/h2-12,25H,1H3/b23-12+

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)=85.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.816 g/mol  logS: -7.47155  SlogP: 5.91282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104285  Sterimol/B1: 2.61081  Sterimol/B2: 3.4653  Sterimol/B3: 3.505
  Sterimol/B4: 5.29922  Sterimol/L: 21.0632 
 
 Surface and Volume Properties
  Accessible surface: 635.389  Positive charged surface: 333.337  Negative charged surface: 302.052  Volume: 334.875
  Hydrophobic surface: 546.847  Hydrophilic surface: 88.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00535079
CHEMBLOCK-ZINC03059651