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


IBS-ZINC05024729

 MMsINC code: MMs01912777
Type: Tautomer
Formula: C8H13N3
SMILES:   n1cc(N)c(NC(C)C)cc1
InChI:   InChI=1/C8H13N3/c1-6(2)11-8-3-4-10-5-7(8)9/h3-6H,9H2,1-2H3,(H,10,11)

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)=56.0795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.213 g/mol  logS: -0.2985  SlogP: 1.4841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110891  Sterimol/B1: 2.44887  Sterimol/B2: 3.33737  Sterimol/B3: 4.07663
  Sterimol/B4: 5.23811  Sterimol/L: 10.7793 
 
 Surface and Volume Properties
  Accessible surface: 357.111  Positive charged surface: 278.16  Negative charged surface: 78.9517  Volume: 159.5
  Hydrophobic surface: 237.098  Hydrophilic surface: 120.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:  
   
Parent related molecule:


MMs01912776
IBS-ZINC05024729