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


NANOSIN-ZINC01883556

 MMsINC code: MMs02199754
Type: Neutral
Formula: C8H15N3O4
SMILES:   OC(=O)CCCCCNC(=O)C(=O)NN
InChI:   InChI=1/C8H15N3O4/c9-11-8(15)7(14)10-5-3-1-2-4-6(12)13/h1-5,9H2,(H,10,14)(H,11,15)(H,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)=44.3164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.225 g/mol  logS: -0.50467  SlogP: -1.2625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015873  Sterimol/B1: 2.4282  Sterimol/B2: 2.46186  Sterimol/B3: 2.83277
  Sterimol/B4: 3.93316  Sterimol/L: 17.6271 
 
 Surface and Volume Properties
  Accessible surface: 455.555  Positive charged surface: 313.959  Negative charged surface: 141.596  Volume: 199.875
  Hydrophobic surface: 164.238  Hydrophilic surface: 291.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02199755
NANOSIN-ZINC01883556