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


PUBCHEM-ZINC03111950

 MMsINC code: MMs02995516
Type: Neutral
Formula: C12H13N3O2
SMILES:   o1[n+]([O-])c(C)c(n1)\C=N\c1cc(C)c(cc1)C
InChI:   InChI=1/C12H13N3O2/c1-8-4-5-11(6-9(8)2)13-7-12-10(3)15(16)17-14-12/h4-7H,1-3H3/b13-7+

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)=68.6126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -3.69623  SlogP: 1.98386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358366  Sterimol/B1: 2.81619  Sterimol/B2: 2.9137  Sterimol/B3: 3.11895
  Sterimol/B4: 5.28407  Sterimol/L: 15.2317 
 
 Surface and Volume Properties
  Accessible surface: 466.947  Positive charged surface: 231.85  Negative charged surface: 235.096  Volume: 223.5
  Hydrophobic surface: 350.794  Hydrophilic surface: 116.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.