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


PUBCHEM-ZINC05113995

 MMsINC code: MMs03202060
Type: Neutral
Formula: C9H17N5O5
SMILES:   O=C1N=C(NC(NCC(O)C(O)C(O)CO)=C1N)N
InChI:   InChI=1/C9H17N5O5/c10-5-7(13-9(11)14-8(5)19)12-1-3(16)6(18)4(17)2-15/h3-4,6,15-18H,1-2,10H2,(H4,11,12,13,14,19)/t3-,4+,6-/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)=70.2058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.265 g/mol  logS: 0.31774  SlogP: -4.7767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447365  Sterimol/B1: 3.17336  Sterimol/B2: 3.26881  Sterimol/B3: 4.58339
  Sterimol/B4: 4.69734  Sterimol/L: 15.778 
 
 Surface and Volume Properties
  Accessible surface: 487.925  Positive charged surface: 351.29  Negative charged surface: 136.636  Volume: 232.75
  Hydrophobic surface: 105.418  Hydrophilic surface: 382.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.