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


ASINEX-ZINC04454198

 MMsINC code: MMs00338232
Type: Neutral
Formula: C17H15BrN4O2
SMILES:   Brc1cc(C2c3c(OC(N)=C2C#N)[nH]nc3C)c(OCC=C)cc1
InChI:   InChI=1/C17H15BrN4O2/c1-3-6-23-13-5-4-10(18)7-11(13)15-12(8-19)16(20)24-17-14(15)9(2)21-22-17/h3-5,7,15H,1,6,20H2,2H3,(H,21,22)/t15-/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)=71.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.237 g/mol  logS: -4.98514  SlogP: 3.2636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.348924  Sterimol/B1: 2.57485  Sterimol/B2: 5.17852  Sterimol/B3: 5.63436
  Sterimol/B4: 7.93199  Sterimol/L: 13.1849 
 
 Surface and Volume Properties
  Accessible surface: 577.118  Positive charged surface: 275.374  Negative charged surface: 301.744  Volume: 320.125
  Hydrophobic surface: 340.695  Hydrophilic surface: 236.423
 
 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.