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


NCID-ZINC01617010

 MMsINC code: MMs02266304
Type: Neutral
Formula: C8H9N3O2
SMILES:   O(C)C1=Nc2[nH]ccc2C(=O)N1C
InChI:   InChI=1/C8H9N3O2/c1-11-7(12)5-3-4-9-6(5)10-8(11)13-2/h3-4,9H,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)=8.07857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.179 g/mol  logS: -0.91676  SlogP: 0.7342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255507  Sterimol/B1: 2.38059  Sterimol/B2: 2.38426  Sterimol/B3: 2.51299
  Sterimol/B4: 6.06797  Sterimol/L: 11.1143 
 
 Surface and Volume Properties
  Accessible surface: 369.094  Positive charged surface: 266.187  Negative charged surface: 102.908  Volume: 162.25
  Hydrophobic surface: 254.985  Hydrophilic surface: 114.109
 
 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.