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


PUBCHEM-ZINC04085842

 MMsINC code: MMs03089027
Type: Neutral
Formula: C7H10N4O4
SMILES:   O=C1N(C)C(=O)NC(NCC)=C1[N+](=O)[O-]
InChI:   InChI=1/C7H10N4O4/c1-3-8-5-4(11(14)15)6(12)10(2)7(13)9-5/h8H,3H2,1-2H3,(H,9,13)

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)=3.54154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: -1.58223  SlogP: -0.7767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.025167  Sterimol/B1: 2.46158  Sterimol/B2: 2.51028  Sterimol/B3: 3.93622
  Sterimol/B4: 5.62568  Sterimol/L: 12.0121 
 
 Surface and Volume Properties
  Accessible surface: 381.953  Positive charged surface: 238.159  Negative charged surface: 143.794  Volume: 175.125
  Hydrophobic surface: 168.503  Hydrophilic surface: 213.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.