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


PUBCHEM-ZINC00010632

 MMsINC code: MMs02626439
Type: Neutral
Formula: C11H8ClN3O
SMILES:   Clc1cc2onc(c2cc1)Cn1ccnc1
InChI:   InChI=1/C11H8ClN3O/c12-8-1-2-9-10(14-16-11(9)5-8)6-15-4-3-13-7-15/h1-5,7H,6H2

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)=32.9501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.658 g/mol  logS: -3.03125  SlogP: 2.9924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113476  Sterimol/B1: 2.496  Sterimol/B2: 3.35222  Sterimol/B3: 3.47408
  Sterimol/B4: 5.50016  Sterimol/L: 13.4315 
 
 Surface and Volume Properties
  Accessible surface: 414.579  Positive charged surface: 215.122  Negative charged surface: 194.462  Volume: 205
  Hydrophobic surface: 343.648  Hydrophilic surface: 70.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.