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


IBS-ZINC00094417

 MMsINC code: MMs01729795
Type: Neutral
Formula: C14H12ClN3O2
SMILES:   Clc1ccccc1OCC(=O)N\N=C\c1cccnc1
InChI:   InChI=1/C14H12ClN3O2/c15-12-5-1-2-6-13(12)20-10-14(19)18-17-9-11-4-3-7-16-8-11/h1-9H,10H2,(H,18,19)/b17-9+

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)=94.4433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.722 g/mol  logS: -3.09112  SlogP: 2.2641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.002086  Sterimol/B1: 2.37326  Sterimol/B2: 2.37684  Sterimol/B3: 2.52888
  Sterimol/B4: 6.40276  Sterimol/L: 18.5573 
 
 Surface and Volume Properties
  Accessible surface: 540.792  Positive charged surface: 314.742  Negative charged surface: 226.051  Volume: 262.75
  Hydrophobic surface: 434.74  Hydrophilic surface: 106.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01729796
IBS-ZINC00094417