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


PUBCHEM-ZINC04238473

 MMsINC code: MMs03106118
Type: Neutral
Formula: C9H11N5O
SMILES:   O=C1N(c2nc(ncc2N=C1)NCC)C
InChI:   InChI=1/C9H11N5O/c1-3-10-9-12-4-6-8(13-9)14(2)7(15)5-11-6/h4-5H,3H2,1-2H3,(H,10,12,13)

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)=19.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.221 g/mol  logS: -1.72619  SlogP: 0.5871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186779  Sterimol/B1: 2.37472  Sterimol/B2: 2.51254  Sterimol/B3: 3.62947
  Sterimol/B4: 5.28469  Sterimol/L: 13.4825 
 
 Surface and Volume Properties
  Accessible surface: 410.746  Positive charged surface: 334.619  Negative charged surface: 76.1266  Volume: 190.75
  Hydrophobic surface: 248.354  Hydrophilic surface: 162.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.