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


KEYORGANICS-ZINC04054556

 MMsINC code: MMs02120297
Type: Neutral
Formula: C13H15N3O6
SMILES:   OC(=O)C1N(CC(C1)C)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C13H15N3O6/c1-7-3-9(15(19)20)12(10(4-7)16(21)22)14-6-8(2)5-11(14)13(17)18/h3-4,8,11H,5-6H2,1-2H3,(H,17,18)/t8-,11+/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)=207.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.278 g/mol  logS: -4.11666  SlogP: 2.11082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208395  Sterimol/B1: 3.27199  Sterimol/B2: 3.86819  Sterimol/B3: 4.08831
  Sterimol/B4: 5.69283  Sterimol/L: 12.8036 
 
 Surface and Volume Properties
  Accessible surface: 474.012  Positive charged surface: 252.149  Negative charged surface: 221.863  Volume: 257.625
  Hydrophobic surface: 261.502  Hydrophilic surface: 212.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02120298
KEYORGANICS-ZINC04054556