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


IFLAB-ZINC04377133

 MMsINC code: MMs02050631
Type: Neutral
Formula: C16H10BrN5O2
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(cc1)C1=Nn2c(nnc2)C=C1
InChI:   InChI=1/C16H10BrN5O2/c17-14-7-6-13(24-14)16(23)19-11-3-1-10(2-4-11)12-5-8-15-20-18-9-22(15)21-12/h1-9H,(H,19,23)

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)=85.8078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.193 g/mol  logS: -5.76658  SlogP: 3.1651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784172  Sterimol/B1: 2.9119  Sterimol/B2: 2.98948  Sterimol/B3: 3.81531
  Sterimol/B4: 4.91974  Sterimol/L: 19.2642 
 
 Surface and Volume Properties
  Accessible surface: 579.554  Positive charged surface: 253.812  Negative charged surface: 325.741  Volume: 300.5
  Hydrophobic surface: 459.42  Hydrophilic surface: 120.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.