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


PUBCHEM-ZINC00679965

 MMsINC code: MMs02726286
Type: Neutral
Formula: C15H18N4O6
SMILES:   O(C)c1c(OC)cc(NC(=O)c2n(ncc2[N+](=O)[O-])CC)cc1OC
InChI:   InChI=1/C15H18N4O6/c1-5-18-13(10(8-16-18)19(21)22)15(20)17-9-6-11(23-2)14(25-4)12(7-9)24-3/h6-8H,5H2,1-4H3,(H,17,20)

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)=96.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.331 g/mol  logS: -3.10642  SlogP: 2.3557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145159  Sterimol/B1: 2.1827  Sterimol/B2: 4.45796  Sterimol/B3: 6.95634
  Sterimol/B4: 6.97423  Sterimol/L: 15.4496 
 
 Surface and Volume Properties
  Accessible surface: 591  Positive charged surface: 437.176  Negative charged surface: 153.824  Volume: 309.875
  Hydrophobic surface: 432.376  Hydrophilic surface: 158.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.