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


IBS-ZINC03899790

 MMsINC code: MMs01872280
Type: Neutral
Formula: C17H13BrN3+
SMILES:   Brc1cc(ccc1)\C=C(\C#N)/c1[nH+]c2c(n1C)cccc2
InChI:   InChI=1/C17H12BrN3/c1-21-16-8-3-2-7-15(16)20-17(21)13(11-19)9-12-5-4-6-14(18)10-12/h2-10H,1H3/p+1/b13-9+

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)=47.1276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.216 g/mol  logS: -5.23065  SlogP: 4.17828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284982  Sterimol/B1: 2.13665  Sterimol/B2: 3.17848  Sterimol/B3: 4.1606
  Sterimol/B4: 6.93237  Sterimol/L: 16.1496 
 
 Surface and Volume Properties
  Accessible surface: 546.948  Positive charged surface: 279.024  Negative charged surface: 267.924  Volume: 297.375
  Hydrophobic surface: 435.081  Hydrophilic surface: 111.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs01872281
IBS-ZINC03899790