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


PUBCHEM-ZINC02182898

 MMsINC code: MMs02882595
Type: Neutral
Formula: C21H16Cl2N4O
SMILES:   Clc1cc(Cl)ccc1Oc1nc(nc(-n2nc(cc2C)C)c1)-c1ccccc1
InChI:   InChI=1/C21H16Cl2N4O/c1-13-10-14(2)27(26-13)19-12-20(28-18-9-8-16(22)11-17(18)23)25-21(24-19)15-6-4-3-5-7-15/h3-12H,1-2H3

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)=85.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.292 g/mol  logS: -7.6279  SlogP: 6.04524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600291  Sterimol/B1: 2.53273  Sterimol/B2: 2.96846  Sterimol/B3: 5.36436
  Sterimol/B4: 9.17483  Sterimol/L: 17.6997 
 
 Surface and Volume Properties
  Accessible surface: 660.219  Positive charged surface: 302.91  Negative charged surface: 351.891  Volume: 368.5
  Hydrophobic surface: 618.428  Hydrophilic surface: 41.791
 
 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.