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


SIAL-ZINC04545855

 MMsINC code: MMs03921963
Type: Neutral
Formula: C14H25N7O7
SMILES:   OC(=O)C(NC(=O)CNC(=O)C(NC(=O)CN)CCCNC(N)=N)CC(O)=O
InChI:   InChI=1/C14H25N7O7/c15-5-9(22)20-7(2-1-3-18-14(16)17)12(26)19-6-10(23)21-8(13(27)28)4-11(24)25/h7-8H,1-6,15H2,(H,19,26)(H,20,22)(H,21,23)(H,24,25)(H,27,28)(H4,16,17,18)/t7-,8-/m0/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)=38.52 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.396 g/mol  logS: -0.39729  SlogP: -4.14653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883236  Sterimol/B1: 3.78895  Sterimol/B2: 5.18861  Sterimol/B3: 5.85803
  Sterimol/B4: 7.15685  Sterimol/L: 17.945 
 
 Surface and Volume Properties
  Accessible surface: 700.407  Positive charged surface: 495.839  Negative charged surface: 204.568  Volume: 350.875
  Hydrophobic surface: 208.162  Hydrophilic surface: 492.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 11  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.