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


ENAMINE-ZINC03257395

 MMsINC code: MMs01334376
Type: Neutral
Formula: C14H10ClN3O
SMILES:   Clc1ccccc1NC(=O)c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C14H10ClN3O/c15-10-5-1-2-6-11(10)17-14(19)12-9-18-8-4-3-7-13(18)16-12/h1-9H,(H,17,19)

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)=68.6167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.707 g/mol  logS: -3.47292  SlogP: 3.2863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00813123  Sterimol/B1: 2.097  Sterimol/B2: 2.64212  Sterimol/B3: 3.18422
  Sterimol/B4: 6.09659  Sterimol/L: 15.9499 
 
 Surface and Volume Properties
  Accessible surface: 484.249  Positive charged surface: 228.325  Negative charged surface: 255.924  Volume: 244
  Hydrophobic surface: 416.302  Hydrophilic surface: 67.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.