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


PUBCHEM-ZINC02012403

 MMsINC code: MMs02850097
Type: Neutral
Formula: C9H14Cl3N5
SMILES:   ClC(Cl)(Cl)c1nc(nc(n1)NCC)NC(C)C
InChI:   InChI=1/C9H14Cl3N5/c1-4-13-7-15-6(9(10,11)12)16-8(17-7)14-5(2)3/h5H,4H2,1-3H3,(H2,13,14,15,16,17)

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)=-28.5162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.605 g/mol  logS: -4.44137  SlogP: 3.2619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620073  Sterimol/B1: 2.46598  Sterimol/B2: 3.22268  Sterimol/B3: 4.10333
  Sterimol/B4: 7.03979  Sterimol/L: 14.3208 
 
 Surface and Volume Properties
  Accessible surface: 506.059  Positive charged surface: 267.581  Negative charged surface: 238.478  Volume: 252.75
  Hydrophobic surface: 198.831  Hydrophilic surface: 307.228
 
 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.