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


FDA-ZINC01530648

 MMsINC code: MMs01725510
Type: Tautomer
Formula: C10H22N4
SMILES:   N(CCN1CCCCCCC1)C(N)=N
InChI:   InChI=1/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H2,(H4,11,12,13)

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)=33.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: -1.28011  SlogP: 0.73557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814902  Sterimol/B1: 2.77843  Sterimol/B2: 2.94722  Sterimol/B3: 3.32036
  Sterimol/B4: 5.14413  Sterimol/L: 13.4621 
 
 Surface and Volume Properties
  Accessible surface: 424.527  Positive charged surface: 341.081  Negative charged surface: 83.4459  Volume: 212.625
  Hydrophobic surface: 281.308  Hydrophilic surface: 143.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs01725509
FDA-ZINC01530648