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


PUBCHEM-ZINC06021385

 MMsINC code: MMs03496596
Type: Neutral
Formula: C14H10ClN3O3
SMILES:   Clc1cc2C=C(/C(=N/NC(=O)CC#N)/C)C(Oc2cc1)=O
InChI:   InChI=1/C14H10ClN3O3/c1-8(17-18-13(19)4-5-16)11-7-9-6-10(15)2-3-12(9)21-14(11)20/h2-3,6-7H,4H2,1H3,(H,18,19)/b17-8-

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)=86.1758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.705 g/mol  logS: -4.49214  SlogP: 2.04818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142373  Sterimol/B1: 1.969  Sterimol/B2: 3.99783  Sterimol/B3: 4.38926
  Sterimol/B4: 8.3213  Sterimol/L: 15.1818 
 
 Surface and Volume Properties
  Accessible surface: 526.716  Positive charged surface: 249.796  Negative charged surface: 276.92  Volume: 261.125
  Hydrophobic surface: 339.904  Hydrophilic surface: 186.812
 
 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: no related molecules available.