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


KEYORGANICS-ZINC01395142

 MMsINC code: MMs02102547
Type: Neutral
Formula: C11H16ClN5O2
SMILES:   Clc1nc(nc(N2CCN(CC2)C(OCC)=O)c1)N
InChI:   InChI=1/C11H16ClN5O2/c1-2-19-11(18)17-5-3-16(4-6-17)9-7-8(12)14-10(13)15-9/h7H,2-6H2,1H3,(H2,13,14,15)

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)=23.0456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.735 g/mol  logS: -2.51403  SlogP: 0.9907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718436  Sterimol/B1: 2.28463  Sterimol/B2: 4.49028  Sterimol/B3: 4.82713
  Sterimol/B4: 4.83631  Sterimol/L: 15.4512 
 
 Surface and Volume Properties
  Accessible surface: 514.107  Positive charged surface: 357.903  Negative charged surface: 156.204  Volume: 253.25
  Hydrophobic surface: 329.833  Hydrophilic surface: 184.274
 
 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.