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


PUBCHEM-ZINC02012541

 MMsINC code: MMs02850145
Type: Neutral
Formula: C9H17N5
SMILES:   n1c(nc(nc1N(C)C)NCCC)C
InChI:   InChI=1/C9H17N5/c1-5-6-10-8-11-7(2)12-9(13-8)14(3)4/h5-6H2,1-4H3,(H,10,11,12,13)

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)=-43.1984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.27 g/mol  logS: -1.89882  SlogP: 1.06792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271649  Sterimol/B1: 2.51225  Sterimol/B2: 2.5131  Sterimol/B3: 4.04714
  Sterimol/B4: 5.56782  Sterimol/L: 14.3469 
 
 Surface and Volume Properties
  Accessible surface: 451.7  Positive charged surface: 388.233  Negative charged surface: 63.4666  Volume: 209
  Hydrophobic surface: 364.626  Hydrophilic surface: 87.074
 
 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.