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


PUBCHEM-ZINC05161694

 MMsINC code: MMs03217150
Type: Neutral
Formula: C17H19ClN6O4
SMILES:   Clc1cc(ccc1Nc1nc2c(ncnc2N)n1C1OC(CO)C(O)C1)CO
InChI:   InChI=1/C17H19ClN6O4/c18-9-3-8(5-25)1-2-10(9)22-17-23-14-15(19)20-7-21-16(14)24(17)13-4-11(27)12(6-26)28-13/h1-3,7,11-13,25-27H,4-6H2,(H,22,23)(H2,19,20,21)/t11-,12+,13+/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)=104.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.83 g/mol  logS: -4.09436  SlogP: 1.3004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575349  Sterimol/B1: 4.06619  Sterimol/B2: 4.11642  Sterimol/B3: 5.98585
  Sterimol/B4: 6.28728  Sterimol/L: 17.332 
 
 Surface and Volume Properties
  Accessible surface: 640.144  Positive charged surface: 434.984  Negative charged surface: 205.16  Volume: 345.125
  Hydrophobic surface: 322.558  Hydrophilic surface: 317.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.