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


PUBCHEM-ZINC03869754

 MMsINC code: MMs03078876
Type: Neutral
Formula: C6H11N3O3
SMILES:   OC(=O)C(=O)CCCN=C(N)N
InChI:   InChI=1/C6H11N3O3/c7-6(8)9-3-1-2-4(10)5(11)12/h1-3H2,(H,11,12)(H4,7,8,9)

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)=-4.67851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.172 g/mol  logS: -0.32196  SlogP: -1.3063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056357  Sterimol/B1: 2.82773  Sterimol/B2: 2.85008  Sterimol/B3: 3.08626
  Sterimol/B4: 3.59174  Sterimol/L: 13.5381 
 
 Surface and Volume Properties
  Accessible surface: 379.246  Positive charged surface: 262.492  Negative charged surface: 116.753  Volume: 155.625
  Hydrophobic surface: 94.9469  Hydrophilic surface: 284.2991
 
 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: no related molecules available.