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


PUBCHEM-ZINC06494957

 MMsINC code: MMs03767594
Type: Neutral
Formula: C11H15N3O2
SMILES:   OC(=O)c1nc(N2CCCCC2C)cnc1
InChI:   InChI=1/C11H15N3O2/c1-8-4-2-3-5-14(8)10-7-12-6-9(13-10)11(15)16/h6-8H,2-5H2,1H3,(H,15,16)/t8-/m0/s1

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)=97.7115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.26 g/mol  logS: -0.31095  SlogP: 1.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222327  Sterimol/B1: 2.25521  Sterimol/B2: 2.45875  Sterimol/B3: 4.86869
  Sterimol/B4: 5.84244  Sterimol/L: 12.4082 
 
 Surface and Volume Properties
  Accessible surface: 428.137  Positive charged surface: 320.367  Negative charged surface: 107.77  Volume: 210.625
  Hydrophobic surface: 278.681  Hydrophilic surface: 149.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03767595
PUBCHEM-ZINC06494957