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


AURORAFEINCHEMIE-ZINC03838572

 MMsINC code: MMs00456627
Type: Neutral
Formula: C12H22N4O2
SMILES:   O=C(N)C1NCCN(C1)C(=O)NC1CCCCC1
InChI:   InChI=1/C12H22N4O2/c13-11(17)10-8-16(7-6-14-10)12(18)15-9-4-2-1-3-5-9/h9-10,14H,1-8H2,(H2,13,17)(H,15,18)/t10-/m1/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)=31.9771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.334 g/mol  logS: -1.16382  SlogP: -0.2122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698877  Sterimol/B1: 2.98021  Sterimol/B2: 3.55561  Sterimol/B3: 4.64531
  Sterimol/B4: 4.94164  Sterimol/L: 14.086 
 
 Surface and Volume Properties
  Accessible surface: 490.712  Positive charged surface: 386.342  Negative charged surface: 104.37  Volume: 248
  Hydrophobic surface: 334.984  Hydrophilic surface: 155.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.