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


PUBCHEM-ZINC05285555

 MMsINC code: MMs03233230
Type: Neutral
Formula: C12H17N3O
SMILES:   O(CCNc1nc2c(n1CC)cccc2)C
InChI:   InChI=1/C12H17N3O/c1-3-15-11-7-5-4-6-10(11)14-12(15)13-8-9-16-2/h4-7H,3,8-9H2,1-2H3,(H,13,14)

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)=27.8371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.288 g/mol  logS: -2.56664  SlogP: 2.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427274  Sterimol/B1: 2.23896  Sterimol/B2: 2.52099  Sterimol/B3: 3.45666
  Sterimol/B4: 7.39585  Sterimol/L: 14.5847 
 
 Surface and Volume Properties
  Accessible surface: 472.128  Positive charged surface: 355.981  Negative charged surface: 116.147  Volume: 227.75
  Hydrophobic surface: 402.82  Hydrophilic surface: 69.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules: no related molecules available.