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


ENAMINE-ZINC04219212

 MMsINC code: MMs01536355
Type: Tautomer
Formula: C8H17N3
SMILES:   NC(=N)N1C(CCCC1C)C
InChI:   InChI=1/C8H17N3/c1-6-4-3-5-7(2)11(6)8(9)10/h6-7H,3-5H2,1-2H3,(H3,9,10)/t6-,7-/m0/s1

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)=-11.4098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.245 g/mol  logS: -1.21366  SlogP: 1.14277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.429712  Sterimol/B1: 2.1561  Sterimol/B2: 2.16951  Sterimol/B3: 4.55571
  Sterimol/B4: 5.74156  Sterimol/L: 8.50001 
 
 Surface and Volume Properties
  Accessible surface: 348.285  Positive charged surface: 256.855  Negative charged surface: 91.43  Volume: 170.25
  Hydrophobic surface: 213.857  Hydrophilic surface: 134.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01536354
ENAMINE-ZINC04219212