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


ENAMINE-ZINC03228741

 MMsINC code: MMs01317822
Type: Tautomer
Formula: C17H16ClN3O2
SMILES:   Clc1cc(-n2nc(c3c2NC2C(C3=O)=C(O)CCC2)C)ccc1
InChI:   InChI=1/C17H16ClN3O2/c1-9-14-16(23)15-12(6-3-7-13(15)22)19-17(14)21(20-9)11-5-2-4-10(18)8-11/h2,4-5,8,12,19,22H,3,6-7H2,1H3/t12-/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)=122.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.787 g/mol  logS: -3.77173  SlogP: 3.80692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612511  Sterimol/B1: 2.05934  Sterimol/B2: 3.38316  Sterimol/B3: 3.46668
  Sterimol/B4: 9.9714  Sterimol/L: 14.2424 
 
 Surface and Volume Properties
  Accessible surface: 540.588  Positive charged surface: 292.574  Negative charged surface: 248.015  Volume: 294.125
  Hydrophobic surface: 451.436  Hydrophilic surface: 89.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:  
   
Parent related molecule:


MMs01317821
ENAMINE-ZINC03228741