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


PUBCHEM-ZINC02012411

 MMsINC code: MMs02850102
Type: Neutral
Formula: C11H21N5
SMILES:   n1c(nc(nc1NC(CC)C)NC(C)C)C
InChI:   InChI=1/C11H21N5/c1-6-8(4)13-11-15-9(5)14-10(16-11)12-7(2)3/h7-8H,6H2,1-5H3,(H2,12,13,14,15,16)/t8-/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)=-47.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.324 g/mol  logS: -2.7495  SlogP: 2.21072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929323  Sterimol/B1: 2.15433  Sterimol/B2: 2.43574  Sterimol/B3: 5.12545
  Sterimol/B4: 6.7293  Sterimol/L: 14.2335 
 
 Surface and Volume Properties
  Accessible surface: 500.452  Positive charged surface: 372.461  Negative charged surface: 127.991  Volume: 242
  Hydrophobic surface: 342.308  Hydrophilic surface: 158.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.