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


MAYBRIDGE-ZINC04693627

 MMsINC code: MMs02175099
Type: Neutral
Formula: C20H13Cl2N3O
SMILES:   Clc1cc(Cl)cc(\C=N/c2ccccc2-c2[nH]c3c(n2)cccc3)c1O
InChI:   InChI=1/C20H13Cl2N3O/c21-13-9-12(19(26)15(22)10-13)11-23-16-6-2-1-5-14(16)20-24-17-7-3-4-8-18(17)25-20/h1-11,26H,(H,24,25)/b23-11-

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)=120.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.25 g/mol  logS: -7.52161  SlogP: 5.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103759  Sterimol/B1: 2.52715  Sterimol/B2: 2.95734  Sterimol/B3: 5.49563
  Sterimol/B4: 8.05429  Sterimol/L: 16.3696 
 
 Surface and Volume Properties
  Accessible surface: 585.929  Positive charged surface: 286.21  Negative charged surface: 299.719  Volume: 333.125
  Hydrophobic surface: 497.212  Hydrophilic surface: 88.717
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.