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


NCID-ZINC01696525

 MMsINC code: MMs02327261
Type: Neutral
Formula: C20H17ClN4O2
SMILES:   Clc1nc(OCc2ccccc2)c2nc(OCc3ccccc3)n(c2n1)C
InChI:   InChI=1/C20H17ClN4O2/c1-25-17-16(22-20(25)27-13-15-10-6-3-7-11-15)18(24-19(21)23-17)26-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3

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)=68.4567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.835 g/mol  logS: -7.25154  SlogP: 5.0667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646749  Sterimol/B1: 3.61553  Sterimol/B2: 3.62413  Sterimol/B3: 3.91142
  Sterimol/B4: 9.40882  Sterimol/L: 16.9822 
 
 Surface and Volume Properties
  Accessible surface: 680.493  Positive charged surface: 399.437  Negative charged surface: 281.056  Volume: 352.125
  Hydrophobic surface: 599.568  Hydrophilic surface: 80.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.