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


CHEMBRIDGE-ZINC00542999

 MMsINC code: MMs00631759
Type: Neutral
Formula: C18H17ClN2O3
SMILES:   Clc1cc(C2=NN(C(=O)C)C(C2)c2ccc(OC)cc2)c(O)cc1
InChI:   InChI=1/C18H17ClN2O3/c1-11(22)21-17(12-3-6-14(24-2)7-4-12)10-16(20-21)15-9-13(19)5-8-18(15)23/h3-9,17,23H,10H2,1-2H3/t17-/m1/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)=95.4752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.798 g/mol  logS: -4.1918  SlogP: 3.8473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154673  Sterimol/B1: 2.35469  Sterimol/B2: 3.36314  Sterimol/B3: 4.87904
  Sterimol/B4: 9.87809  Sterimol/L: 15.6841 
 
 Surface and Volume Properties
  Accessible surface: 579.572  Positive charged surface: 342.211  Negative charged surface: 237.361  Volume: 315.25
  Hydrophobic surface: 498.853  Hydrophilic surface: 80.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.