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


ASINEX-ZINC04853189

 MMsINC code: MMs00382817
Type: Neutral
Formula: C16H12ClN5O
SMILES:   Clc1cc(\C=C(\C#N)/c2n[nH]c(N)c2C#N)c(OCC=C)cc1
InChI:   InChI=1/C16H12ClN5O/c1-2-5-23-14-4-3-12(17)7-10(14)6-11(8-18)15-13(9-19)16(20)22-21-15/h2-4,6-7H,1,5H2,(H3,20,21,22)/b11-6-

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)=104.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.759 g/mol  logS: -4.27205  SlogP: 3.14597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967516  Sterimol/B1: 2.74141  Sterimol/B2: 4.43319  Sterimol/B3: 4.45934
  Sterimol/B4: 7.29172  Sterimol/L: 15.1102 
 
 Surface and Volume Properties
  Accessible surface: 557.347  Positive charged surface: 282.077  Negative charged surface: 275.27  Volume: 295.25
  Hydrophobic surface: 283.507  Hydrophilic surface: 273.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.