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


ASINEX-ZINC00272212

 MMsINC code: MMs00104847
Type: Neutral
Formula: C9H16ClN5O
SMILES:   Clc1nc(nc(n1)NCC)NC(CO)(C)C
InChI:   InChI=1/C9H16ClN5O/c1-4-11-7-12-6(10)13-8(14-7)15-9(2,3)5-16/h16H,4-5H2,1-3H3,(H2,11,12,13,14,15)

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)=-30.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.714 g/mol  logS: -3.36172  SlogP: 1.1396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557433  Sterimol/B1: 2.61475  Sterimol/B2: 3.62393  Sterimol/B3: 3.62434
  Sterimol/B4: 6.4563  Sterimol/L: 15.2727 
 
 Surface and Volume Properties
  Accessible surface: 467.924  Positive charged surface: 311.268  Negative charged surface: 156.656  Volume: 224.5
  Hydrophobic surface: 275.852  Hydrophilic surface: 192.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.