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


PUBCHEM-ZINC05612444

 MMsINC code: MMs03324097
Type: Neutral
Formula: C17H12ClN3O
SMILES:   Clc1cc(\C=C(\C#N)/c2[nH]c3cc(ccc3n2)C)c(O)cc1
InChI:   InChI=1/C17H12ClN3O/c1-10-2-4-14-15(6-10)21-17(20-14)12(9-19)7-11-8-13(18)3-5-16(11)22/h2-8,22H,1H3,(H,20,21)/b12-7+

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)=72.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.756 g/mol  logS: -5.1169  SlogP: 4.2945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142162  Sterimol/B1: 2.72232  Sterimol/B2: 3.30404  Sterimol/B3: 4.30579
  Sterimol/B4: 4.88629  Sterimol/L: 17.0929 
 
 Surface and Volume Properties
  Accessible surface: 543.817  Positive charged surface: 269.289  Negative charged surface: 274.528  Volume: 283.125
  Hydrophobic surface: 411.794  Hydrophilic surface: 132.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.