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


NCID-ZINC04778022

MMsINC code: MMs02405224

Type: Neutral
Formula: C17H17Cl2N5O
SMILES:   Clc1cc(ccc1Cl)CNc1ncnc2n(cnc12)C1OCCCC1
InChI:   InChI=1/C17H17Cl2N5O/c18-12-5-4-11(7-13(12)19)8-20-16-15-17(22-9-21-16)24(10-23-15)14-3-1-2-6-25-14/h4-5,7,9-10,14H,1-3,6,8H2,(H,20,21,22)/t14-/m0/s1

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)=55.8656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.263 g/mol  logS: -5.48767  SlogP: 4.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527978  Sterimol/B1: 2.45183  Sterimol/B2: 4.18225  Sterimol/B3: 5.49521
  Sterimol/B4: 6.0783  Sterimol/L: 19.4092 
 
 Surface and Volume Properties
  Accessible surface: 620.977  Positive charged surface: 393.785  Negative charged surface: 227.193  Volume: 330.375
  Hydrophobic surface: 515.238  Hydrophilic surface: 105.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.