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


CHEMBLOCK-ZINC04686459

 MMsINC code: MMs00568690
Type: Ionized
Formula: C5H8N3O4-
SMILES:   O=C(N)CC(NC(=O)N)C(=O)[O-]
InChI:   InChI=1/C5H9N3O4/c6-3(9)1-2(4(10)11)8-5(7)12/h2H,1H2,(H2,6,9)(H,10,11)(H3,7,8,12)/p-1/t2-/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)=-27.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.136 g/mol  logS: -0.12709  SlogP: -3.3514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112973  Sterimol/B1: 2.30966  Sterimol/B2: 3.56818  Sterimol/B3: 4.26991
  Sterimol/B4: 4.60805  Sterimol/L: 10.0778 
 
 Surface and Volume Properties
  Accessible surface: 332.131  Positive charged surface: 187.096  Negative charged surface: 145.035  Volume: 140.25
  Hydrophobic surface: 46.3034  Hydrophilic surface: 285.8276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs00568689
CHEMBLOCK-ZINC04686459