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


CHEMBRIDGE-ZINC04949578

 MMsINC code: MMs00813376
Type: Neutral
Formula: C6H9N5O3
SMILES:   O=C1N(C)C(=O)N(C)C(NN)=C1N=O
InChI:   InChI=1/C6H9N5O3/c1-10-4(8-7)3(9-14)5(12)11(2)6(10)13/h8H,7H2,1-2H3

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)=79.0466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.17 g/mol  logS: -0.72009  SlogP: -1.091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339973  Sterimol/B1: 2.22531  Sterimol/B2: 2.35574  Sterimol/B3: 2.52374
  Sterimol/B4: 6.80469  Sterimol/L: 10.6924 
 
 Surface and Volume Properties
  Accessible surface: 349.07  Positive charged surface: 236.859  Negative charged surface: 112.211  Volume: 160.25
  Hydrophobic surface: 186.476  Hydrophilic surface: 162.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.