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


CHEMBLOCK-ZINC01097834

 MMsINC code: MMs00516322
Type: Neutral
Formula: C16H15BrN4O2
SMILES:   Brc1cc(ccc1OCC)C1c2c(OC(N)=C1C#N)[nH]nc2C
InChI:   InChI=1/C16H15BrN4O2/c1-3-22-12-5-4-9(6-11(12)17)14-10(7-18)15(19)23-16-13(14)8(2)20-21-16/h4-6,14H,3,19H2,1-2H3,(H,20,21)/t14-/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)=71.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.226 g/mol  logS: -4.81612  SlogP: 3.0975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138773  Sterimol/B1: 4.65747  Sterimol/B2: 4.81209  Sterimol/B3: 5.01499
  Sterimol/B4: 5.94554  Sterimol/L: 14.1339 
 
 Surface and Volume Properties
  Accessible surface: 560.23  Positive charged surface: 301.417  Negative charged surface: 258.814  Volume: 307.125
  Hydrophobic surface: 357.589  Hydrophilic surface: 202.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.