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


IBS-ZINC02203156

 MMsINC code: MMs01801411
Type: Neutral
Formula: C20H17ClN4
SMILES:   Clc1ccc(cc1)-c1c2n(nc1)C(NCc1ccccc1)=CC(=N2)C
InChI:   InChI=1/C20H17ClN4/c1-14-11-19(22-12-15-5-3-2-4-6-15)25-20(24-14)18(13-23-25)16-7-9-17(21)10-8-16/h2-11,13,22H,12H2,1H3

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)=107.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.837 g/mol  logS: -5.96087  SlogP: 5.1641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484187  Sterimol/B1: 2.05569  Sterimol/B2: 3.14266  Sterimol/B3: 4.21702
  Sterimol/B4: 8.3451  Sterimol/L: 19.7123 
 
 Surface and Volume Properties
  Accessible surface: 624.277  Positive charged surface: 340.488  Negative charged surface: 283.789  Volume: 334.5
  Hydrophobic surface: 579.81  Hydrophilic surface: 44.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.