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


PUBCHEM-ZINC06485461

 MMsINC code: MMs03761606
Type: Ionized
Formula: C7H12N3O4-
SMILES:   O=C(N)C(NC(C(=O)N)C)CC(=O)[O-]
InChI:   InChI=1/C7H13N3O4/c1-3(6(8)13)10-4(7(9)14)2-5(11)12/h3-4,10H,2H2,1H3,(H2,8,13)(H2,9,14)(H,11,12)/p-1/t3-,4-/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)=3.23609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.19 g/mol  logS: -0.38002  SlogP: -3.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104952  Sterimol/B1: 2.64299  Sterimol/B2: 2.98937  Sterimol/B3: 3.27205
  Sterimol/B4: 5.74533  Sterimol/L: 10.2591 
 
 Surface and Volume Properties
  Accessible surface: 364.807  Positive charged surface: 214.221  Negative charged surface: 150.587  Volume: 174.625
  Hydrophobic surface: 100.072  Hydrophilic surface: 264.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs03761605
PUBCHEM-ZINC06485461