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


PUBCHEM-ZINC02532582

 MMsINC code: MMs02895991
Type: Neutral
Formula: C15H11BrClN3
SMILES:   Brc1ccc(cc1)-c1nn(-c2cc(Cl)ccc2)c(N)c1
InChI:   InChI=1/C15H11BrClN3/c16-11-6-4-10(5-7-11)14-9-15(18)20(19-14)13-3-1-2-12(17)8-13/h1-9H,18H2

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)=86.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.631 g/mol  logS: -5.79079  SlogP: 4.5374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172095  Sterimol/B1: 2.14573  Sterimol/B2: 2.45773  Sterimol/B3: 3.87221
  Sterimol/B4: 6.8423  Sterimol/L: 17.2248 
 
 Surface and Volume Properties
  Accessible surface: 536.104  Positive charged surface: 200.07  Negative charged surface: 336.035  Volume: 279.125
  Hydrophobic surface: 470.297  Hydrophilic surface: 65.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.