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


PUBCHEM-ZINC05818870

 MMsINC code: MMs03398039
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+/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)=146.865 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: 0.287226  Sterimol/B1: 3.1395  Sterimol/B2: 5.62723  Sterimol/B3: 5.73374
  Sterimol/B4: 5.90993  Sterimol/L: 10.8384 
 
 Surface and Volume Properties
  Accessible surface: 458.599  Positive charged surface: 250.028  Negative charged surface: 208.571  Volume: 246.25
  Hydrophobic surface: 305.607  Hydrophilic surface: 152.992
 
 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


MMs03398040
PUBCHEM-ZINC05818870