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


NANOSIN-ZINC04644312

 MMsINC code: MMs02208289
Type: Neutral
Formula: C17H14ClN3O2
SMILES:   Clc1ccc(cc1)C=1OC(=O)/C(/N=1)=C/Nc1nc(cc(c1)C)C
InChI:   InChI=1/C17H14ClN3O2/c1-10-7-11(2)20-15(8-10)19-9-14-17(22)23-16(21-14)12-3-5-13(18)6-4-12/h3-9H,1-2H3,(H,19,20)/b14-9-

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)=77.3844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.771 g/mol  logS: -5.22138  SlogP: 3.60874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00410063  Sterimol/B1: 2.51244  Sterimol/B2: 2.51742  Sterimol/B3: 3.59308
  Sterimol/B4: 7.09565  Sterimol/L: 18.148 
 
 Surface and Volume Properties
  Accessible surface: 592.049  Positive charged surface: 296.817  Negative charged surface: 295.233  Volume: 300
  Hydrophobic surface: 470.793  Hydrophilic surface: 121.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.