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


PUBCHEM-ZINC00053986

 MMsINC code: MMs02630499
Type: Neutral
Formula: C5H2BrN3
SMILES:   Brc1cnc(nc1)C#N
InChI:   InChI=1/C5H2BrN3/c6-4-2-8-5(1-7)9-3-4/h2-3H

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)=33.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.996 g/mol  logS: -1.56088  SlogP: 1.11078  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.17182e-07  Sterimol/B1: 2.16578  Sterimol/B2: 2.16621  Sterimol/B3: 2.43108
  Sterimol/B4: 4.81833  Sterimol/L: 11.248 
 
 Surface and Volume Properties
  Accessible surface: 304.347  Positive charged surface: 136.243  Negative charged surface: 168.103  Volume: 127.5
  Hydrophobic surface: 179.538  Hydrophilic surface: 124.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.