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


CHEMBLOCK-ZINC01097854

 MMsINC code: MMs00516330
Type: Neutral
Formula: C19H13BrN4O
SMILES:   Brc1cc(ccc1)C1c2c(OC(N)=C1C#N)[nH]nc2-c1ccccc1
InChI:   InChI=1/C19H13BrN4O/c20-13-8-4-7-12(9-13)15-14(10-21)18(22)25-19-16(15)17(23-24-19)11-5-2-1-3-6-11/h1-9,15H,22H2,(H,23,24)/t15-/m0/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)=79.3514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.244 g/mol  logS: -6.52032  SlogP: 4.05738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291355  Sterimol/B1: 4.07679  Sterimol/B2: 4.52984  Sterimol/B3: 6.3832
  Sterimol/B4: 6.42146  Sterimol/L: 13.4238 
 
 Surface and Volume Properties
  Accessible surface: 562.412  Positive charged surface: 262.566  Negative charged surface: 299.846  Volume: 324.875
  Hydrophobic surface: 381.945  Hydrophilic surface: 180.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.