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


PUBCHEM-ZINC03871743

 MMsINC code: MMs03080674
Type: Neutral
Formula: C17H13ClN2O2
SMILES:   Clc1cc2c(N=C3N(CCC3(O)C2=O)c2ccccc2)cc1
InChI:   InChI=1/C17H13ClN2O2/c18-11-6-7-14-13(10-11)15(21)17(22)8-9-20(16(17)19-14)12-4-2-1-3-5-12/h1-7,10,22H,8-9H2/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)=86.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.756 g/mol  logS: -4.73572  SlogP: 3.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411707  Sterimol/B1: 2.84978  Sterimol/B2: 2.98995  Sterimol/B3: 3.63079
  Sterimol/B4: 7.11946  Sterimol/L: 15.6784 
 
 Surface and Volume Properties
  Accessible surface: 512.826  Positive charged surface: 251.604  Negative charged surface: 261.222  Volume: 278.125
  Hydrophobic surface: 429.219  Hydrophilic surface: 83.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.