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


PUBCHEM-ZINC05866904

 MMsINC code: MMs03423925
Type: Tautomer
Formula: C16H24N5O3+
SMILES:   O=C1N(CCCC)C(=O)NC(=O)C1/C(=N\CCC[n+]1cc[nH]c1)/C
InChI:   InChI=1/C16H23N5O3/c1-3-4-9-21-15(23)13(14(22)19-16(21)24)12(2)18-6-5-8-20-10-7-17-11-20/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,19,22,24)/p+1/b18-12-/t13-/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)=13.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.4 g/mol  logS: -2.12591  SlogP: 0.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472476  Sterimol/B1: 2.74223  Sterimol/B2: 3.16787  Sterimol/B3: 4.11428
  Sterimol/B4: 5.49764  Sterimol/L: 19.763 
 
 Surface and Volume Properties
  Accessible surface: 603.266  Positive charged surface: 467.833  Negative charged surface: 135.433  Volume: 323.5
  Hydrophobic surface: 345.94  Hydrophilic surface: 257.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:  
   
Parent related molecule:


MMs03423924
PUBCHEM-ZINC05866904