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


PUBCHEM-ZINC05818867

 MMsINC code: MMs03398036
Type: Neutral
Formula: C13H11Cl2N3O2
SMILES:   Clc1cccc(Cl)c1C1NC(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C13H11Cl2N3O2/c14-6-2-1-3-7(15)10(6)12-11-8(16-5-17-11)4-9(18-12)13(19)20/h1-3,5,9,12,18H,4H2,(H,16,17)(H,19,20)/t9-,12+/m0/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)=87.3337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.156 g/mol  logS: -3.45163  SlogP: 2.50027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232566  Sterimol/B1: 4.11832  Sterimol/B2: 4.1826  Sterimol/B3: 4.83181
  Sterimol/B4: 5.11074  Sterimol/L: 12.3021 
 
 Surface and Volume Properties
  Accessible surface: 462.262  Positive charged surface: 270.244  Negative charged surface: 192.017  Volume: 251.75
  Hydrophobic surface: 332.488  Hydrophilic surface: 129.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.