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


PUBCHEM-ZINC05116126

 MMsINC code: MMs03203913
Type: Neutral
Formula: C7H13N3
SMILES:   [nH]1cnc(CCNC)c1C
InChI:   InChI=1/C7H13N3/c1-6-7(3-4-8-2)10-5-9-6/h5,8H,3-4H2,1-2H3,(H,9,10)

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)=10.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.202 g/mol  logS: -0.25738  SlogP: 0.47999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104693  Sterimol/B1: 1.969  Sterimol/B2: 2.79262  Sterimol/B3: 3.1513
  Sterimol/B4: 5.78736  Sterimol/L: 11.293 
 
 Surface and Volume Properties
  Accessible surface: 355.788  Positive charged surface: 305.449  Negative charged surface: 50.3394  Volume: 152.25
  Hydrophobic surface: 283.382  Hydrophilic surface: 72.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03203914
PUBCHEM-ZINC05116126