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


PUBCHEM-ZINC01604734

 MMsINC code: MMs02815942
Type: Neutral
Formula: C12H18N4O
SMILES:   O=C(N)CCCCc1nc(N)c2CCCc2n1
InChI:   InChI=1/C12H18N4O/c13-10(17)6-1-2-7-11-15-9-5-3-4-8(9)12(14)16-11/h1-7H2,(H2,13,17)(H2,14,15,16)

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)=11.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.303 g/mol  logS: -1.32434  SlogP: 0.74551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598999  Sterimol/B1: 2.57233  Sterimol/B2: 2.87287  Sterimol/B3: 4.17703
  Sterimol/B4: 6.29472  Sterimol/L: 15.9 
 
 Surface and Volume Properties
  Accessible surface: 490.414  Positive charged surface: 374.407  Negative charged surface: 116.007  Volume: 233.25
  Hydrophobic surface: 285.525  Hydrophilic surface: 204.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.