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


PUBCHEM-ZINC06869926

 MMsINC code: MMs03883795
Type: Neutral
Formula: C13H18N4O2
SMILES:   O=C1NNC(=O)c2c1c(N(CCCN)CC)ccc2
InChI:   InChI=1/C13H18N4O2/c1-2-17(8-4-7-14)10-6-3-5-9-11(10)13(19)16-15-12(9)18/h3,5-6H,2,4,7-8,14H2,1H3,(H,15,18)(H,16,19)

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)=113.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.313 g/mol  logS: -2.08565  SlogP: 0.2499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214083  Sterimol/B1: 2.43769  Sterimol/B2: 4.62678  Sterimol/B3: 5.05806
  Sterimol/B4: 6.36539  Sterimol/L: 14.1793 
 
 Surface and Volume Properties
  Accessible surface: 480.784  Positive charged surface: 339.966  Negative charged surface: 140.818  Volume: 251.375
  Hydrophobic surface: 245.369  Hydrophilic surface: 235.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03883796
PUBCHEM-ZINC06869926