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


PUBCHEM-ZINC05829382

 MMsINC code: MMs03404534
Type: Neutral
Formula: C8H16N3O4-3
SMILES:   O1C(CO)C(O)C(O)C([NH-])C1[N-]CC[NH-]
InChI:   InChI=1/C8H16N3O4/c9-1-2-11-8-5(10)7(14)6(13)4(3-12)15-8/h4-10,12-14H,1-3H2/q-3/t4-,5+,6+,7-,8+/m0/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)=130.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.233 g/mol  logS: 1.62204  SlogP: -2.2665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191789  Sterimol/B1: 2.65367  Sterimol/B2: 3.58577  Sterimol/B3: 4.15067
  Sterimol/B4: 6.10398  Sterimol/L: 11.8729 
 
 Surface and Volume Properties
  Accessible surface: 418.645  Positive charged surface: 307.812  Negative charged surface: 110.833  Volume: 198.75
  Hydrophobic surface: 180.297  Hydrophilic surface: 238.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03404535
PUBCHEM-ZINC05829382