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


PUBCHEM-ZINC05891328

 MMsINC code: MMs03431822
Type: Ionized
Formula: C12H14N3O+
SMILES:   O=C1NC(C)=C(C=C1C[NH3+])c1ccncc1
InChI:   InChI=1/C12H13N3O/c1-8-11(9-2-4-14-5-3-9)6-10(7-13)12(16)15-8/h2-6H,7,13H2,1H3,(H,15,16)/p+1

Download   format file 
Drug Similarity  |  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)=18.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.264 g/mol  logS: -1.19241  SlogP: 0.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116277  Sterimol/B1: 2.14845  Sterimol/B2: 3.60204  Sterimol/B3: 3.69075
  Sterimol/B4: 6.31785  Sterimol/L: 12.8018 
 
 Surface and Volume Properties
  Accessible surface: 437.889  Positive charged surface: 337.637  Negative charged surface: 100.252  Volume: 213.25
  Hydrophobic surface: 286.913  Hydrophilic surface: 150.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03431821
PUBCHEM-ZINC05891328