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


NCID-ZINC04991391

 MMsINC code: MMs02425211
Type: Neutral
Formula: C7H12N2O3
SMILES:   OC(=O)C1N(N=O)CCCCC1
InChI:   InChI=1/C7H12N2O3/c10-7(11)6-4-2-1-3-5-9(6)8-12/h6H,1-5H2,(H,10,11)/t6-/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)=52.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: -0.74259  SlogP: 0.997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231002  Sterimol/B1: 2.77041  Sterimol/B2: 3.4239  Sterimol/B3: 3.55888
  Sterimol/B4: 5.24968  Sterimol/L: 10.0872 
 
 Surface and Volume Properties
  Accessible surface: 336.664  Positive charged surface: 215.004  Negative charged surface: 121.66  Volume: 154.375
  Hydrophobic surface: 247.533  Hydrophilic surface: 89.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02425212
NCID-ZINC04991391