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


ENAMINE-ZINC05559173

 MMsINC code: MMs01622347
Type: Neutral
Formula: C12H17N3O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\N1C(CCCC1C)C
InChI:   InChI=1/C12H17N3O3/c1-9-4-3-5-10(2)14(9)13-8-11-6-7-12(18-11)15(16)17/h6-10H,3-5H2,1-2H3/b13-8+/t9-,10-/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)=93.6085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.286 g/mol  logS: -3.52026  SlogP: 2.7846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082542  Sterimol/B1: 2.24598  Sterimol/B2: 2.66142  Sterimol/B3: 4.90856
  Sterimol/B4: 6.44834  Sterimol/L: 14.5456 
 
 Surface and Volume Properties
  Accessible surface: 486.437  Positive charged surface: 290.51  Negative charged surface: 195.927  Volume: 239.125
  Hydrophobic surface: 322.086  Hydrophilic surface: 164.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.