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


PUBCHEM-ZINC02769933

 MMsINC code: MMs02921133
Type: Neutral
Formula: C21H17ClN4O
SMILES:   Clc1ccc(cc1)-c1n[nH]cc1\C=C(/C(=O)NC(C)c1ccccc1)\C#N
InChI:   InChI=1/C21H17ClN4O/c1-14(15-5-3-2-4-6-15)25-21(27)17(12-23)11-18-13-24-26-20(18)16-7-9-19(22)10-8-16/h2-11,13-14H,1H3,(H,24,26)(H,25,27)/b17-11+/t14-/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)=85.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.847 g/mol  logS: -6.08441  SlogP: 4.60998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0367381  Sterimol/B1: 2.37374  Sterimol/B2: 3.6592  Sterimol/B3: 4.75948
  Sterimol/B4: 7.90496  Sterimol/L: 18.5201 
 
 Surface and Volume Properties
  Accessible surface: 649.449  Positive charged surface: 305.46  Negative charged surface: 343.988  Volume: 354.75
  Hydrophobic surface: 463.26  Hydrophilic surface: 186.189
 
 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.