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


NANOSIN-ZINC00251031

 MMsINC code: MMs02191577
Type: Neutral
Formula: C14H11ClN2O2
SMILES:   Clc1cc(ccc1)C(=O)N\N=C\c1ccc(O)cc1
InChI:   InChI=1/C14H11ClN2O2/c15-12-3-1-2-11(8-12)14(19)17-16-9-10-4-6-13(18)7-5-10/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)=73.528 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: 0.00118501  Sterimol/B1: 2.11628  Sterimol/B2: 2.21406  Sterimol/B3: 2.87409
  Sterimol/B4: 6.03961  Sterimol/L: 17.0605 
 
 Surface and Volume Properties
  Accessible surface: 505.005  Positive charged surface: 244.135  Negative charged surface: 260.87  Volume: 249.125
  Hydrophobic surface: 379.834  Hydrophilic surface: 125.171
 
 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.