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


ENAMINE-ZINC04986500

 MMsINC code: MMs01572540
Type: Neutral
Formula: C12H9BrN3O3-
SMILES:   Brc1cc(C(=O)[O-])c(N=Nc2c(noc2C)C)cc1
InChI:   InChI=1/C12H10BrN3O3/c1-6-11(7(2)19-16-6)15-14-10-4-3-8(13)5-9(10)12(17)18/h3-5H,1-2H3,(H,17,18)/p-1/b15-14+

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)=33.6116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.126 g/mol  logS: -3.87105  SlogP: 2.83284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480426  Sterimol/B1: 2.25098  Sterimol/B2: 2.46771  Sterimol/B3: 3.6244
  Sterimol/B4: 6.96693  Sterimol/L: 14.004 
 
 Surface and Volume Properties
  Accessible surface: 478.93  Positive charged surface: 181.308  Negative charged surface: 297.622  Volume: 248.375
  Hydrophobic surface: 385.305  Hydrophilic surface: 93.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01572541
ENAMINE-ZINC04986500