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


NCID-ZINC01558705

 MMsINC code: MMs02221641
Type: Neutral
Formula: C5H7N3O4
SMILES:   O=C1NC(=O)NC(C(O)=O)C1N
InChI:   InChI=1/C5H7N3O4/c6-1-2(4(10)11)7-5(12)8-3(1)9/h1-2H,6H2,(H,10,11)(H2,7,8,9,12)/t1-,2-/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)=11.2045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.128 g/mol  logS: 0.17232  SlogP: -2.3937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313426  Sterimol/B1: 2.45698  Sterimol/B2: 3.31092  Sterimol/B3: 3.95625
  Sterimol/B4: 4.12904  Sterimol/L: 9.0339 
 
 Surface and Volume Properties
  Accessible surface: 312.45  Positive charged surface: 188.582  Negative charged surface: 123.868  Volume: 131
  Hydrophobic surface: 37.7123  Hydrophilic surface: 274.7377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02221642
NCID-ZINC01558705