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


PUBCHEM-ZINC06293538

 MMsINC code: MMs03661100
Type: Ionized
Formula: C12H13N3O2
SMILES:   O=C([O-])C[n+]1c2c(n(CC=C)c1N)cccc2
InChI:   InChI=1/C12H13N3O2/c1-2-7-14-9-5-3-4-6-10(9)15(12(14)13)8-11(16)17/h2-6,13H,1,7-8H2,(H,16,17)

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)=-31.8085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -2.64335  SlogP: -0.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800113  Sterimol/B1: 2.41954  Sterimol/B2: 3.63562  Sterimol/B3: 4.7178
  Sterimol/B4: 6.83614  Sterimol/L: 11.8008 
 
 Surface and Volume Properties
  Accessible surface: 431.921  Positive charged surface: 256.652  Negative charged surface: 175.269  Volume: 219.75
  Hydrophobic surface: 251.027  Hydrophilic surface: 180.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 3
  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:


MMs03661099
PUBCHEM-ZINC06293538