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


PUBCHEM-ZINC05114476

 MMsINC code: MMs03202603
Type: Ionized
Formula: C11H19N4O3+
SMILES:   OC(Cn1ccnc1[N+](=O)[O-])C[NH+]1CC1C(C)C
InChI:   InChI=1/C11H18N4O3/c1-8(2)10-7-14(10)6-9(16)5-13-4-3-12-11(13)15(17)18/h3-4,8-10,16H,5-7H2,1-2H3/p+1/t9-,10-,14+/m1/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)=64.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.298 g/mol  logS: -1.82563  SlogP: -0.6583  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0568598  Sterimol/B1: 2.76691  Sterimol/B2: 3.388  Sterimol/B3: 3.4195
  Sterimol/B4: 5.66011  Sterimol/L: 15.3836 
 
 Surface and Volume Properties
  Accessible surface: 492.365  Positive charged surface: 345.131  Negative charged surface: 147.234  Volume: 244.5
  Hydrophobic surface: 296.873  Hydrophilic surface: 195.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:


MMs03202602
PUBCHEM-ZINC05114476