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


IFLAB-ZINC04941853

 MMsINC code: MMs02069007
Type: Neutral
Formula: C8H12N6
SMILES:   n1cnc2n(nnc2c1NCCC)C
InChI:   InChI=1/C8H12N6/c1-3-4-9-7-6-8(11-5-10-7)14(2)13-12-6/h5H,3-4H2,1-2H3,(H,9,10,11)

Download   format file 
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)=29.7237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.226 g/mol  logS: -1.35473  SlogP: 0.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203536  Sterimol/B1: 2.3747  Sterimol/B2: 2.51281  Sterimol/B3: 3.90455
  Sterimol/B4: 4.71651  Sterimol/L: 14.1653 
 
 Surface and Volume Properties
  Accessible surface: 411.592  Positive charged surface: 315.308  Negative charged surface: 96.2849  Volume: 183.375
  Hydrophobic surface: 249.751  Hydrophilic surface: 161.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.