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


ENAMINE-ZINC02290573

 MMsINC code: MMs01249415
Type: Neutral
Formula: C20H16ClN5O
SMILES:   Clc1cc(-n2c3nc4c(nc3c(C(=O)NCC=C)c2N)cccc4)ccc1
InChI:   InChI=1/C20H16ClN5O/c1-2-10-23-20(27)16-17-19(25-15-9-4-3-8-14(15)24-17)26(18(16)22)13-7-5-6-12(21)11-13/h2-9,11H,1,10,22H2,(H,23,27)

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)=116.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.835 g/mol  logS: -5.77906  SlogP: 3.7251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755849  Sterimol/B1: 2.69452  Sterimol/B2: 4.74086  Sterimol/B3: 4.96945
  Sterimol/B4: 8.4581  Sterimol/L: 16.7257 
 
 Surface and Volume Properties
  Accessible surface: 651.198  Positive charged surface: 339.811  Negative charged surface: 311.386  Volume: 346.375
  Hydrophobic surface: 464.137  Hydrophilic surface: 187.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.