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


IBS-ZINC01620361

 MMsINC code: MMs01771569
Type: Neutral
Formula: C7H9N3O2
SMILES:   OC(=O)C1NCc2[nH]cnc2C1
InChI:   InChI=1/C7H9N3O2/c11-7(12)5-1-4-6(2-8-5)10-3-9-4/h3,5,8H,1-2H2,(H,9,10)(H,11,12)/t5-/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)=25.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.168 g/mol  logS: -0.21515  SlogP: -0.22503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834104  Sterimol/B1: 2.44627  Sterimol/B2: 2.74608  Sterimol/B3: 2.86198
  Sterimol/B4: 5.00248  Sterimol/L: 11.3323 
 
 Surface and Volume Properties
  Accessible surface: 337.731  Positive charged surface: 256.29  Negative charged surface: 81.4406  Volume: 147.375
  Hydrophobic surface: 159.268  Hydrophilic surface: 178.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.