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


CHEMDIV-ZINC06780686

 MMsINC code: MMs01021340
Type: Neutral
Formula: C19H20ClN5O2
SMILES:   Clc1ccc(N2CCN(CC2)C(=O)CN2N=C(n3c(ccc3)C2=O)C)cc1
InChI:   InChI=1/C19H20ClN5O2/c1-14-21-25(19(27)17-3-2-8-24(14)17)13-18(26)23-11-9-22(10-12-23)16-6-4-15(20)5-7-16/h2-8H,9-13H2,1H3

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)=164.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.855 g/mol  logS: -3.33683  SlogP: 2.1276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583524  Sterimol/B1: 2.02508  Sterimol/B2: 2.80837  Sterimol/B3: 4.58693
  Sterimol/B4: 7.05869  Sterimol/L: 20.521 
 
 Surface and Volume Properties
  Accessible surface: 635.226  Positive charged surface: 362.493  Negative charged surface: 272.733  Volume: 350
  Hydrophobic surface: 516.449  Hydrophilic surface: 118.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.