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


PUBCHEM-ZINC05167695

 MMsINC code: MMs03219880
Type: Neutral
Formula: C15H19ClN4O2
SMILES:   Clc1ccc(cc1)C(O)(C(\C=N\OC)(C)C)Cn1ncnc1
InChI:   InChI=1/C15H19ClN4O2/c1-14(2,8-19-22-3)15(21,9-20-11-17-10-18-20)12-4-6-13(16)7-5-12/h4-8,10-11,21H,9H2,1-3H3/b19-8+/t15-/m1/s1

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)=126.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.796 g/mol  logS: -2.7226  SlogP: 3.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179875  Sterimol/B1: 2.25494  Sterimol/B2: 3.84203  Sterimol/B3: 4.27503
  Sterimol/B4: 5.66602  Sterimol/L: 15.7917 
 
 Surface and Volume Properties
  Accessible surface: 505.721  Positive charged surface: 322.003  Negative charged surface: 183.718  Volume: 296.625
  Hydrophobic surface: 401.807  Hydrophilic surface: 103.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.