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


NANOSIN-ZINC04751125

 MMsINC code: MMs02212105
Type: Neutral
Formula: C17H12BrN3O2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C17H12BrN3O2/c18-16-11-10-15(23-16)17(22)19-12-6-8-14(9-7-12)21-20-13-4-2-1-3-5-13/h1-11H,(H,19,22)/b21-20+

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)=73.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.206 g/mol  logS: -6.40089  SlogP: 5.7098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00633407  Sterimol/B1: 2.6178  Sterimol/B2: 3.19318  Sterimol/B3: 3.52548
  Sterimol/B4: 4.46458  Sterimol/L: 20.5577 
 
 Surface and Volume Properties
  Accessible surface: 600.511  Positive charged surface: 266.826  Negative charged surface: 333.685  Volume: 304.625
  Hydrophobic surface: 548.767  Hydrophilic surface: 51.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.