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


NCID-ZINC04773910

 MMsINC code: MMs02403568
Type: Ionized
Formula: C20H22Br2N3O2-
SMILES:   BrC(CN(CC(Br)C)c1cc(C)c(N=Nc2ccccc2C(=O)[O-])cc1)C
InChI:   InChI=1/C20H23Br2N3O2/c1-13-10-16(25(11-14(2)21)12-15(3)22)8-9-18(13)23-24-19-7-5-4-6-17(19)20(26)27/h4-10,14-15H,11-12H2,1-3H3,(H,26,27)/p-1/b24-23-/t14-,15-/m1/s1

Download   format file 
Drug Similarity  |  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)=103.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.223 g/mol  logS: -6.43689  SlogP: 5.98692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204286  Sterimol/B1: 2.10443  Sterimol/B2: 5.48064  Sterimol/B3: 5.81662
  Sterimol/B4: 7.78815  Sterimol/L: 15.4588 
 
 Surface and Volume Properties
  Accessible surface: 649.415  Positive charged surface: 320.364  Negative charged surface: 329.051  Volume: 405.125
  Hydrophobic surface: 413.256  Hydrophilic surface: 236.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs02403567
NCID-ZINC04773910