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


PUBCHEM-ZINC01106666

 MMsINC code: MMs02771425
Type: Neutral
Formula: C6H9N3O4
SMILES:   O=C1NCCN1C(=O)NCC(O)=O
InChI:   InChI=1/C6H9N3O4/c10-4(11)3-8-6(13)9-2-1-7-5(9)12/h1-3H2,(H,7,12)(H,8,13)(H,10,11)

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)=-3.78436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.155 g/mol  logS: 0.12845  SlogP: -1.1942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276457  Sterimol/B1: 2.36523  Sterimol/B2: 2.38554  Sterimol/B3: 2.48695
  Sterimol/B4: 5.12158  Sterimol/L: 12.3405 
 
 Surface and Volume Properties
  Accessible surface: 366.305  Positive charged surface: 256.945  Negative charged surface: 109.36  Volume: 153.625
  Hydrophobic surface: 134.123  Hydrophilic surface: 232.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02771426
PUBCHEM-ZINC01106666