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


NCID-ZINC05105433

 MMsINC code: MMs02441741
Type: Neutral
Formula: C6H13N3O5
SMILES:   O1CC(O)C(O)C(O)C1NNC(=O)N
InChI:   InChI=1/C6H13N3O5/c7-6(13)9-8-5-4(12)3(11)2(10)1-14-5/h2-5,8,10-12H,1H2,(H3,7,9,13)/t2-,3-,4-,5+/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)=60.7118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.186 g/mol  logS: 1.0278  SlogP: -3.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132883  Sterimol/B1: 2.15038  Sterimol/B2: 3.20557  Sterimol/B3: 3.63697
  Sterimol/B4: 5.09554  Sterimol/L: 11.6685 
 
 Surface and Volume Properties
  Accessible surface: 384.321  Positive charged surface: 284.517  Negative charged surface: 99.8036  Volume: 170.625
  Hydrophobic surface: 110.229  Hydrophilic surface: 274.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.