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


IFLAB-ZINC04941109

 MMsINC code: MMs02068354
Type: Neutral
Formula: C19H19ClN4O2
SMILES:   Clc1c2c(ncc1C(=O)NCC1OCCC1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C19H19ClN4O2/c1-12-16-17(20)15(19(25)22-10-14-8-5-9-26-14)11-21-18(16)24(23-12)13-6-3-2-4-7-13/h2-4,6-7,11,14H,5,8-10H2,1H3,(H,22,25)/t14-/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)=107.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.84 g/mol  logS: -5.25322  SlogP: 3.29112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210552  Sterimol/B1: 1.99895  Sterimol/B2: 2.76688  Sterimol/B3: 3.52339
  Sterimol/B4: 9.59297  Sterimol/L: 18.1386 
 
 Surface and Volume Properties
  Accessible surface: 626.191  Positive charged surface: 403.615  Negative charged surface: 217.175  Volume: 340.375
  Hydrophobic surface: 567.745  Hydrophilic surface: 58.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules: no related molecules available.