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


NCID-ZINC04748473

 MMsINC code: MMs02400388
Type: Neutral
Formula: C4H9N3O
SMILES:   OC(C(N=[N+]=[N-])C)C
InChI:   InChI=1/C4H9N3O/c1-3(4(2)8)6-7-5/h3-4,8H,1-2H3/t3-,4+/m1/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)=22.8074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.136 g/mol  logS: -0.20854  SlogP: 1.066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139771  Sterimol/B1: 2.34337  Sterimol/B2: 2.77624  Sterimol/B3: 2.83813
  Sterimol/B4: 5.10358  Sterimol/L: 9.33119 
 
 Surface and Volume Properties
  Accessible surface: 298.303  Positive charged surface: 173.841  Negative charged surface: 124.462  Volume: 113.25
  Hydrophobic surface: 132.227  Hydrophilic surface: 166.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.