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


IFLAB-ZINC00075234

 MMsINC code: MMs01973066
Type: Neutral
Formula: C13H14BrN3O2
SMILES:   Brc1ccc(cc1)C(n1nc(cc1C)C)C[N+](=O)[O-]
InChI:   InChI=1/C13H14BrN3O2/c1-9-7-10(2)17(15-9)13(8-16(18)19)11-3-5-12(14)6-4-11/h3-7,13H,8H2,1-2H3/t13-/m1/s1

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)=46.3656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.178 g/mol  logS: -3.96071  SlogP: 3.22404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.29826  Sterimol/B1: 2.23629  Sterimol/B2: 4.37034  Sterimol/B3: 4.42886
  Sterimol/B4: 7.75467  Sterimol/L: 12.8467 
 
 Surface and Volume Properties
  Accessible surface: 501.285  Positive charged surface: 230.792  Negative charged surface: 270.493  Volume: 262.625
  Hydrophobic surface: 428.422  Hydrophilic surface: 72.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.