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


ASINEX-ZINC04118117

 MMsINC code: MMs00305053
Type: Neutral
Formula: C17H16BrN3O
SMILES:   Brc1cc2c(nc(nc2-c2ccccc2)NCCCO)cc1
InChI:   InChI=1/C17H16BrN3O/c18-13-7-8-15-14(11-13)16(12-5-2-1-3-6-12)21-17(20-15)19-9-4-10-22/h1-3,5-8,11,22H,4,9-10H2,(H,19,20,21)

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)=41.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.239 g/mol  logS: -6.01742  SlogP: 3.8536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027795  Sterimol/B1: 2.79826  Sterimol/B2: 2.87591  Sterimol/B3: 2.95136
  Sterimol/B4: 8.97741  Sterimol/L: 16.5479 
 
 Surface and Volume Properties
  Accessible surface: 591.783  Positive charged surface: 330.203  Negative charged surface: 253.457  Volume: 304.625
  Hydrophobic surface: 475.367  Hydrophilic surface: 116.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.