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


PUBCHEM-ZINC00515561

 MMsINC code: MMs02698282
Type: Neutral
Formula: C16H14ClN3O
SMILES:   Clc1cc(\C=N\c2nc3c(n2CC)cccc3)c(O)cc1
InChI:   InChI=1/C16H14ClN3O/c1-2-20-14-6-4-3-5-13(14)19-16(20)18-10-11-9-12(17)7-8-15(11)21/h3-10,21H,2H2,1H3/b18-10+

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)=48.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.761 g/mol  logS: -4.92462  SlogP: 4.4322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191664  Sterimol/B1: 2.07746  Sterimol/B2: 2.55595  Sterimol/B3: 3.42664
  Sterimol/B4: 7.67308  Sterimol/L: 16.1896 
 
 Surface and Volume Properties
  Accessible surface: 526.188  Positive charged surface: 291.339  Negative charged surface: 234.849  Volume: 279.375
  Hydrophobic surface: 434.483  Hydrophilic surface: 91.705
 
 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.