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


CHEMBRIDGE-ZINC04806846

 MMsINC code: MMs00787605
Type: Neutral
Formula: C16H16ClN3O5
SMILES:   Clc1cc(C2=NOC(C2)C(=O)Nc2noc(c2)C)c(OC)cc1OC
InChI:   InChI=1/C16H16ClN3O5/c1-8-4-15(20-24-8)18-16(21)14-6-11(19-25-14)9-5-10(17)13(23-3)7-12(9)22-2/h4-5,7,14H,6H2,1-3H3,(H,18,20,21)/t14-/m0/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)=105.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.773 g/mol  logS: -4.05058  SlogP: 2.78532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144217  Sterimol/B1: 2.11407  Sterimol/B2: 5.35775  Sterimol/B3: 5.64852
  Sterimol/B4: 7.5591  Sterimol/L: 16.7318 
 
 Surface and Volume Properties
  Accessible surface: 603.974  Positive charged surface: 362.344  Negative charged surface: 241.629  Volume: 312.75
  Hydrophobic surface: 474.439  Hydrophilic surface: 129.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.