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


CHEMSTAR-ZINC00242525

 MMsINC code: MMs01073975
Type: Neutral
Formula: C14H11ClN2O2
SMILES:   Clc1cc(\C=N\NC(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C14H11ClN2O2/c15-12-6-7-13(18)11(8-12)9-16-17-14(19)10-4-2-1-3-5-10/h1-9,18H,(H,17,19)/b16-9+

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)=83.3167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.707 g/mol  logS: -3.91049  SlogP: 2.8095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00128866  Sterimol/B1: 2.12323  Sterimol/B2: 2.18477  Sterimol/B3: 3.81792
  Sterimol/B4: 4.2831  Sterimol/L: 16.8881 
 
 Surface and Volume Properties
  Accessible surface: 502.14  Positive charged surface: 246.549  Negative charged surface: 255.591  Volume: 246.25
  Hydrophobic surface: 399.405  Hydrophilic surface: 102.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.