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


PUBCHEM-ZINC05140692

 MMsINC code: MMs03212407
Type: Ionized
Formula: C13H23N5O4+2
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1NCCC[NH+](CCC[NH3+])C
InChI:   InChI=1/C13H21N5O4/c1-16(8-2-6-14)9-3-7-15-12-5-4-11(17(19)20)10-13(12)18(21)22/h4-5,10,15H,2-3,6-9,14H2,1H3/p+2

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)=85.7881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.358 g/mol  logS: -2.70581  SlogP: -0.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277475  Sterimol/B1: 2.50727  Sterimol/B2: 3.43018  Sterimol/B3: 4.47112
  Sterimol/B4: 5.83236  Sterimol/L: 19.9284 
 
 Surface and Volume Properties
  Accessible surface: 588.094  Positive charged surface: 388.889  Negative charged surface: 199.205  Volume: 297
  Hydrophobic surface: 308.814  Hydrophilic surface: 279.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs03212406
PUBCHEM-ZINC05140692