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


ENAMINE-ZINC03410493

 MMsINC code: MMs01425397
Type: Neutral
Formula: C13H10BrN3O2
SMILES:   Brc1cc(ccc1)-c1nn(cc1C(O)=O)CCC#N
InChI:   InChI=1/C13H10BrN3O2/c14-10-4-1-3-9(7-10)12-11(13(18)19)8-17(16-12)6-2-5-15/h1,3-4,7-8H,2,6H2,(H,18,19)

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)=36.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.146 g/mol  logS: -3.42919  SlogP: 3.19088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598222  Sterimol/B1: 2.24301  Sterimol/B2: 2.41219  Sterimol/B3: 4.50989
  Sterimol/B4: 8.09326  Sterimol/L: 15.485 
 
 Surface and Volume Properties
  Accessible surface: 509.801  Positive charged surface: 250.251  Negative charged surface: 259.551  Volume: 255.625
  Hydrophobic surface: 317.003  Hydrophilic surface: 192.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01425398
ENAMINE-ZINC03410493