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


PUBCHEM-ZINC04591809

 MMsINC code: MMs03138915
Type: Ionized
Formula: C7H7N2O5-
SMILES:   O=C1NC(=O)N(C=C1)CC(O)C(=O)[O-]
InChI:   InChI=1/C7H8N2O5/c10-4(6(12)13)3-9-2-1-5(11)8-7(9)14/h1-2,4,10H,3H2,(H,12,13)(H,8,11,14)/p-1/t4-/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)=-5.13238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.142 g/mol  logS: -0.36081  SlogP: -2.8373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755767  Sterimol/B1: 2.46463  Sterimol/B2: 2.8815  Sterimol/B3: 2.98192
  Sterimol/B4: 5.47293  Sterimol/L: 12.0239 
 
 Surface and Volume Properties
  Accessible surface: 352.076  Positive charged surface: 173.848  Negative charged surface: 178.228  Volume: 158.25
  Hydrophobic surface: 113.45  Hydrophilic surface: 238.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03138914
PUBCHEM-ZINC04591809