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


IBS-ZINC05500205

 MMsINC code: MMs01954029
Type: Neutral
Formula: C19H15ClN4O
SMILES:   Clc1ccccc1C(=O)Nc1nn(c2nc3cc(ccc3cc12)C)C
InChI:   InChI=1/C19H15ClN4O/c1-11-7-8-12-10-14-17(23-24(2)18(14)21-16(12)9-11)22-19(25)13-5-3-4-6-15(13)20/h3-10H,1-2H3,(H,22,23,25)

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)=95.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.809 g/mol  logS: -6.87667  SlogP: 4.69482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00401412  Sterimol/B1: 2.5109  Sterimol/B2: 2.51193  Sterimol/B3: 3.74736
  Sterimol/B4: 7.27231  Sterimol/L: 18.0487 
 
 Surface and Volume Properties
  Accessible surface: 601.443  Positive charged surface: 337.671  Negative charged surface: 253.166  Volume: 322.125
  Hydrophobic surface: 536.395  Hydrophilic surface: 65.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.