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


IBS-ZINC00644051

 MMsINC code: MMs01756363
Type: Neutral
Formula: C21H16BrClN4O2
SMILES:   Brc1cc(C2c3c(OC(N)=C2C#N)n[nH]c3C)c(OCc2ccccc2Cl)cc1
InChI:   InChI=1/C21H16BrClN4O2/c1-11-18-19(15(9-24)20(25)29-21(18)27-26-11)14-8-13(22)6-7-17(14)28-10-12-4-2-3-5-16(12)23/h2-8,19H,10,25H2,1H3,(H,26,27)/t19-/m1/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)=90.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.742 g/mol  logS: -6.9911  SlogP: 5.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264658  Sterimol/B1: 2.34916  Sterimol/B2: 3.53462  Sterimol/B3: 7.53953
  Sterimol/B4: 8.44375  Sterimol/L: 14.7322 
 
 Surface and Volume Properties
  Accessible surface: 650.242  Positive charged surface: 277.698  Negative charged surface: 372.544  Volume: 383.875
  Hydrophobic surface: 453.58  Hydrophilic surface: 196.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.