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


NCID-ZINC01604634

 MMsINC code: MMs02257054
Type: Neutral
Formula: C11H17N5O3
SMILES:   O(C(=O)c1n(cc(NC(=O)CNC(N)=N)c1)C)CC
InChI:   InChI=1/C11H17N5O3/c1-3-19-10(18)8-4-7(6-16(8)2)15-9(17)5-14-11(12)13/h4,6H,3,5H2,1-2H3,(H,15,17)(H4,12,13,14)

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)=1.93621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.289 g/mol  logS: -1.1066  SlogP: -0.01743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00858391  Sterimol/B1: 2.3787  Sterimol/B2: 2.50812  Sterimol/B3: 3.05177
  Sterimol/B4: 5.59101  Sterimol/L: 17.8107 
 
 Surface and Volume Properties
  Accessible surface: 519.695  Positive charged surface: 374.666  Negative charged surface: 145.029  Volume: 249.875
  Hydrophobic surface: 246.17  Hydrophilic surface: 273.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02257055
NCID-ZINC01604634