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


PUBCHEM-ZINC05847213

 MMsINC code: MMs03414403
Type: Ionized
Formula: C14H20N5O5+
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\N1CC(=O)N(CC[NH+](CC)CC)C1=O
InChI:   InChI=1/C14H19N5O5/c1-3-16(4-2)7-8-17-12(20)10-18(14(17)21)15-9-11-5-6-13(24-11)19(22)23/h5-6,9H,3-4,7-8,10H2,1-2H3/p+1/b15-9+

Download   format file 
Drug Similarity  |  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)=55.4355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.344 g/mol  logS: -3.31662  SlogP: -0.2894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270269  Sterimol/B1: 2.51954  Sterimol/B2: 4.20129  Sterimol/B3: 4.35349
  Sterimol/B4: 5.85703  Sterimol/L: 18.3074 
 
 Surface and Volume Properties
  Accessible surface: 606.865  Positive charged surface: 367.411  Negative charged surface: 239.454  Volume: 309.75
  Hydrophobic surface: 324.275  Hydrophilic surface: 282.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03414402
PUBCHEM-ZINC05847213