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


PUBCHEM-ZINC06050291

 MMsINC code: MMs03514897
Type: Neutral
Formula: C9H15N3O5
SMILES:   O1C2(OCC(N=[N+]=[N-])C(O)C2O)COC1(C)C
InChI:   InChI=1/C9H15N3O5/c1-8(2)16-4-9(17-8)7(14)6(13)5(3-15-9)11-12-10/h5-7,13-14H,3-4H2,1-2H3/t5-,6-,7-,9-/m1/s1

Download   format file 
Drug Similarity  |  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)=83.2941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.235 g/mol  logS: -0.84352  SlogP: -0.1035  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199516  Sterimol/B1: 2.90575  Sterimol/B2: 4.26432  Sterimol/B3: 4.35551
  Sterimol/B4: 4.96721  Sterimol/L: 12.8179 
 
 Surface and Volume Properties
  Accessible surface: 425.392  Positive charged surface: 279.275  Negative charged surface: 146.117  Volume: 211.125
  Hydrophobic surface: 214.76  Hydrophilic surface: 210.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03514898
PUBCHEM-ZINC06050291