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


PUBCHEM-ZINC06293538

 MMsINC code: MMs03661099
Type: Neutral
Formula: C12H14N3O2+
SMILES:   OC(=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)/p+1

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)=2.40387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.263 g/mol  logS: -2.3829  SlogP: 1.3144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963702  Sterimol/B1: 2.37307  Sterimol/B2: 3.18814  Sterimol/B3: 3.85649
  Sterimol/B4: 7.15333  Sterimol/L: 12.2551 
 
 Surface and Volume Properties
  Accessible surface: 440.538  Positive charged surface: 275.398  Negative charged surface: 165.14  Volume: 223.625
  Hydrophobic surface: 232.776  Hydrophilic surface: 207.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03661100
PUBCHEM-ZINC06293538