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


PUBCHEM-ZINC05117665

 MMsINC code: MMs03205230
Type: Neutral
Formula: C12H19N5
SMILES:   [nH]1c(cnc1CCCCc1[nH]ccn1)CCN
InChI:   InChI=1/C12H19N5/c13-6-5-10-9-16-12(17-10)4-2-1-3-11-14-7-8-15-11/h7-9H,1-6,13H2,(H,14,15)(H,16,17)

Download   format file 
Drug Similarity  |  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)=16.1454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.319 g/mol  logS: -0.40421  SlogP: 1.19931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377277  Sterimol/B1: 2.42173  Sterimol/B2: 2.76795  Sterimol/B3: 3.61343
  Sterimol/B4: 4.28946  Sterimol/L: 18.4106 
 
 Surface and Volume Properties
  Accessible surface: 520.113  Positive charged surface: 439.698  Negative charged surface: 80.4143  Volume: 242
  Hydrophobic surface: 350.31  Hydrophilic surface: 169.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03205231
PUBCHEM-ZINC05117665