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


IFLAB-ZINC04123431

 MMsINC code: MMs02019402
Type: Ionized
Formula: C10H17N6O3+
SMILES:   O(C)c1nc(nc(N)c1[N+](=O)[O-])N1CC[NH+](CC1)C
InChI:   InChI=1/C10H16N6O3/c1-14-3-5-15(6-4-14)10-12-8(11)7(16(17)18)9(13-10)19-2/h3-6H2,1-2H3,(H2,11,12,13)/p+1

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)=38.4462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.285 g/mol  logS: -2.02324  SlogP: -1.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516647  Sterimol/B1: 2.55836  Sterimol/B2: 3.87269  Sterimol/B3: 5.02689
  Sterimol/B4: 5.32628  Sterimol/L: 14.217 
 
 Surface and Volume Properties
  Accessible surface: 483.353  Positive charged surface: 386.971  Negative charged surface: 96.382  Volume: 241.625
  Hydrophobic surface: 249.609  Hydrophilic surface: 233.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02019401
IFLAB-ZINC04123431