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


PUBCHEM-ZINC03636015

 MMsINC code: MMs03029795
Type: Ionized
Formula: C10H16N3O5-
SMILES:   O=C([O-])C1N(NC(=O)CCC([NH3+])C(=O)[O-])CCC1
InChI:   InChI=1/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/p-1/t6-,7+/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)=23.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.254 g/mol  logS: -0.3516  SlogP: -4.6275  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847087  Sterimol/B1: 2.86162  Sterimol/B2: 3.20148  Sterimol/B3: 4.1194
  Sterimol/B4: 4.81092  Sterimol/L: 13.5497 
 
 Surface and Volume Properties
  Accessible surface: 440.799  Positive charged surface: 282.825  Negative charged surface: 157.974  Volume: 226.125
  Hydrophobic surface: 222.209  Hydrophilic surface: 218.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03029794
PUBCHEM-ZINC03636015