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


KEYORGANICS-ZINC01388165

 MMsINC code: MMs02097657
Type: Tautomer
Formula: C10H13N3O2
SMILES:   O=C(Nc1nc(cc(n1)C)C)\C=C(\O)/C
InChI:   InChI=1/C10H13N3O2/c1-6-4-7(2)12-10(11-6)13-9(15)5-8(3)14/h4-5,14H,1-3H3,(H,11,12,13,15)/b8-5+

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)=18.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -1.90561  SlogP: 1.49374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153986  Sterimol/B1: 1.969  Sterimol/B2: 2.51284  Sterimol/B3: 2.51589
  Sterimol/B4: 6.88053  Sterimol/L: 13.88 
 
 Surface and Volume Properties
  Accessible surface: 432.097  Positive charged surface: 282.631  Negative charged surface: 149.466  Volume: 203.75
  Hydrophobic surface: 320.611  Hydrophilic surface: 111.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs02097653
KEYORGANICS-ZINC01388165