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


CHEMDIV-ZINC06738764

 MMsINC code: MMs01007102
Type: Neutral
Formula: C16H14ClN3O3
SMILES:   Clc1ccc(cc1)CCNc1ncnc2oc(C)c(c12)C(O)=O
InChI:   InChI=1/C16H14ClN3O3/c1-9-12(16(21)22)13-14(19-8-20-15(13)23-9)18-7-6-10-2-4-11(17)5-3-10/h2-5,8H,6-7H2,1H3,(H,21,22)(H,18,19,20)

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)=40.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.759 g/mol  logS: -5.45174  SlogP: 3.53739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546452  Sterimol/B1: 3.54305  Sterimol/B2: 3.73083  Sterimol/B3: 3.8516
  Sterimol/B4: 6.70832  Sterimol/L: 18.0844 
 
 Surface and Volume Properties
  Accessible surface: 568.077  Positive charged surface: 302.293  Negative charged surface: 260.248  Volume: 293.5
  Hydrophobic surface: 382.785  Hydrophilic surface: 185.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01007103
CHEMDIV-ZINC06738764