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


NCID-ZINC01615464

 MMsINC code: MMs02265122
Type: Neutral
Formula: C5H12N4O2
SMILES:   O=[N+]([O-])NC(NCC(C)C)=N
InChI:   InChI=1/C5H12N4O2/c1-4(2)3-7-5(6)8-9(10)11/h4H,3H2,1-2H3,(H3,6,7,8)

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)=-19.2427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.177 g/mol  logS: -1.40847  SlogP: -0.05193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633803  Sterimol/B1: 2.87868  Sterimol/B2: 3.09482  Sterimol/B3: 3.10886
  Sterimol/B4: 3.72172  Sterimol/L: 12.4686 
 
 Surface and Volume Properties
  Accessible surface: 352.52  Positive charged surface: 207.125  Negative charged surface: 145.395  Volume: 149.125
  Hydrophobic surface: 138.622  Hydrophilic surface: 213.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.