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


NCID-ZINC01696270

 MMsINC code: MMs02327050
Type: Neutral
Formula: C6H9N3O2
SMILES:   O=C1N(C)C(=O)N(C=C1N)C
InChI:   InChI=1/C6H9N3O2/c1-8-3-4(7)5(10)9(2)6(8)11/h3H,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)=19.1179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: 0.04202  SlogP: -0.6897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425607  Sterimol/B1: 2.37488  Sterimol/B2: 2.37554  Sterimol/B3: 2.81287
  Sterimol/B4: 6.22444  Sterimol/L: 9.50412 
 
 Surface and Volume Properties
  Accessible surface: 321.643  Positive charged surface: 246.838  Negative charged surface: 74.8048  Volume: 141.375
  Hydrophobic surface: 190.752  Hydrophilic surface: 130.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.