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


ENAMINE-ZINC02664591

MMsINC code: MMs01284445

Type: Neutral
Formula: C19H17ClN4O3
SMILES:   Clc1ncccc1NC(=O)COC(=O)c1ccc(-n2nc(cc2C)C)cc1
InChI:   InChI=1/C19H17ClN4O3/c1-12-10-13(2)24(23-12)15-7-5-14(6-8-15)19(26)27-11-17(25)22-16-4-3-9-21-18(16)20/h3-10H,11H2,1-2H3,(H,22,25)

Download   format file 
Drug Similarity  |  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)=124.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.823 g/mol  logS: -4.33114  SlogP: 3.33304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204291  Sterimol/B1: 2.29134  Sterimol/B2: 2.44952  Sterimol/B3: 4.46846
  Sterimol/B4: 7.49276  Sterimol/L: 20.2873 
 
 Surface and Volume Properties
  Accessible surface: 657.478  Positive charged surface: 361.089  Negative charged surface: 296.389  Volume: 346.75
  Hydrophobic surface: 539.811  Hydrophilic surface: 117.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.