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


IFLAB-ZINC04191778

 MMsINC code: MMs02027360
Type: Neutral
Formula: C17H15ClN4O2
SMILES:   Clc1ccc(cc1)-c1oc(nn1)NC(=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C17H15ClN4O2/c1-22(2)14-9-5-11(6-10-14)15(23)19-17-21-20-16(24-17)12-3-7-13(18)8-4-12/h3-10H,1-2H3,(H,19,21,23)

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)=82.4334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.786 g/mol  logS: -6.58534  SlogP: 3.7083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00282748  Sterimol/B1: 2.37535  Sterimol/B2: 2.51502  Sterimol/B3: 3.63042
  Sterimol/B4: 4.82424  Sterimol/L: 21.1325 
 
 Surface and Volume Properties
  Accessible surface: 588.119  Positive charged surface: 328.225  Negative charged surface: 259.894  Volume: 310
  Hydrophobic surface: 476.034  Hydrophilic surface: 112.085
 
 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.