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


IFLAB-ZINC04354773

 MMsINC code: MMs02046079
Type: Neutral
Formula: C17H20ClN5
SMILES:   Clc1cc(-n2ncc3c2ncnc3NCCC(C)C)c(cc1)C
InChI:   InChI=1/C17H20ClN5/c1-11(2)6-7-19-16-14-9-22-23(17(14)21-10-20-16)15-8-13(18)5-4-12(15)3/h4-5,8-11H,6-7H2,1-3H3,(H,19,20,21)

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)=73.7064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.835 g/mol  logS: -5.61473  SlogP: 4.23532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258688  Sterimol/B1: 2.10856  Sterimol/B2: 2.63841  Sterimol/B3: 3.56912
  Sterimol/B4: 7.56165  Sterimol/L: 18.5346 
 
 Surface and Volume Properties
  Accessible surface: 602.089  Positive charged surface: 383.64  Negative charged surface: 213.083  Volume: 319.375
  Hydrophobic surface: 481.597  Hydrophilic surface: 120.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.