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


PUBCHEM-ZINC02012149

 MMsINC code: MMs02849890
Type: Neutral
Formula: C17H20ClN5O4
SMILES:   Clc1cc2N=C3C(=NC(=O)NC3=O)N(c2cc1)CCCN(CCO)CCO
InChI:   InChI=1/C17H20ClN5O4/c18-11-2-3-13-12(10-11)19-14-15(20-17(27)21-16(14)26)23(13)5-1-4-22(6-8-24)7-9-25/h2-3,10,24-25H,1,4-9H2,(H,21,26,27)

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)=82.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.831 g/mol  logS: -3.37378  SlogP: 0.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106357  Sterimol/B1: 3.43536  Sterimol/B2: 3.72322  Sterimol/B3: 3.83226
  Sterimol/B4: 9.76197  Sterimol/L: 14.3331 
 
 Surface and Volume Properties
  Accessible surface: 628.121  Positive charged surface: 403.971  Negative charged surface: 224.15  Volume: 339.625
  Hydrophobic surface: 368.715  Hydrophilic surface: 259.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02849891
PUBCHEM-ZINC02012149