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


ASINEX-ZINC00478349

 MMsINC code: MMs00136796
Type: Neutral
Formula: C12H16N4O
SMILES:   O1CCN(CC1)Cc1[nH]c2c(n1)cc(N)cc2
InChI:   InChI=1/C12H16N4O/c13-9-1-2-10-11(7-9)15-12(14-10)8-16-3-5-17-6-4-16/h1-2,7H,3-6,8,13H2,(H,14,15)

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)=58.3399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.287 g/mol  logS: -1.52021  SlogP: 1.2437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703099  Sterimol/B1: 2.62101  Sterimol/B2: 3.22015  Sterimol/B3: 4.28917
  Sterimol/B4: 5.06889  Sterimol/L: 14.6451 
 
 Surface and Volume Properties
  Accessible surface: 458.428  Positive charged surface: 358.243  Negative charged surface: 100.186  Volume: 225.875
  Hydrophobic surface: 338.097  Hydrophilic surface: 120.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00136797
ASINEX-ZINC00478349