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


NCID-ZINC05368684

 MMsINC code: MMs02454994
Type: Neutral
Formula: C5H7N3O3
SMILES:   O=C1N(N(N=O)C)C(=O)CC1
InChI:   InChI=1/C5H7N3O3/c1-7(6-11)8-4(9)2-3-5(8)10/h2-3H2,1H3

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)=20.5523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.129 g/mol  logS: -0.08775  SlogP: -0.3364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172295  Sterimol/B1: 2.30873  Sterimol/B2: 3.99269  Sterimol/B3: 4.00112
  Sterimol/B4: 4.43803  Sterimol/L: 9.11456 
 
 Surface and Volume Properties
  Accessible surface: 319.05  Positive charged surface: 171.874  Negative charged surface: 147.176  Volume: 129.875
  Hydrophobic surface: 236.201  Hydrophilic surface: 82.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.