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


PUBCHEM-ZINC06360454

 MMsINC code: MMs03686157
Type: Ionized
Formula: C7H17N4O3+
SMILES:   OC(CC([NH3+])C(=O)[O-])CCNC(=[NH2+])N
InChI:   InChI=1/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/p+1/t4-,5+/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)=-52.9066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.238 g/mol  logS: -0.01095  SlogP: -5.8487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747226  Sterimol/B1: 3.18535  Sterimol/B2: 3.30194  Sterimol/B3: 3.54362
  Sterimol/B4: 3.67631  Sterimol/L: 14.3416 
 
 Surface and Volume Properties
  Accessible surface: 431.126  Positive charged surface: 325.582  Negative charged surface: 105.544  Volume: 193.625
  Hydrophobic surface: 105.376  Hydrophilic surface: 325.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  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:


MMs03686156
PUBCHEM-ZINC06360454