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


PUBCHEM-ZINC04773391

 MMsINC code: MMs03168986
Type: Neutral
Formula: C18H13Cl2N5O
SMILES:   Clc1cc(cc(Cl)c1OCc1ccccc1)-c1[nH]c2ncnc(N)c2n1
InChI:   InChI=1/C18H13Cl2N5O/c19-12-6-11(17-24-14-16(21)22-9-23-18(14)25-17)7-13(20)15(12)26-8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H3,21,22,23,24,25)

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)=76.8261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.242 g/mol  logS: -7.4766  SlogP: 4.7543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00620855  Sterimol/B1: 2.34938  Sterimol/B2: 2.94118  Sterimol/B3: 4.44837
  Sterimol/B4: 5.04532  Sterimol/L: 19.7891 
 
 Surface and Volume Properties
  Accessible surface: 611.228  Positive charged surface: 327.658  Negative charged surface: 283.57  Volume: 330.25
  Hydrophobic surface: 430.013  Hydrophilic surface: 181.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: no related molecules available.