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


PUBCHEM-ZINC02012414

 MMsINC code: MMs02850104
Type: Neutral
Formula: C10H19N5
SMILES:   n1c(nc(nc1NCC(C)C)NCC)C
InChI:   InChI=1/C10H19N5/c1-5-11-9-13-8(4)14-10(15-9)12-6-7(2)3/h7H,5-6H2,1-4H3,(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)=-50.779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.297 g/mol  logS: -2.29685  SlogP: 1.67972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345632  Sterimol/B1: 2.22363  Sterimol/B2: 2.72102  Sterimol/B3: 3.31841
  Sterimol/B4: 6.77667  Sterimol/L: 15.603 
 
 Surface and Volume Properties
  Accessible surface: 484.513  Positive charged surface: 376.682  Negative charged surface: 107.831  Volume: 223.625
  Hydrophobic surface: 324.618  Hydrophilic surface: 159.895
 
 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.