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


PUBCHEM-ZINC05986515

 MMsINC code: MMs03478755
Type: Neutral
Formula: C11H14N3O2+
SMILES:   OC(=O)CCn1c2c([n+](C)c1N)cccc2
InChI:   InChI=1/C11H13N3O2/c1-13-8-4-2-3-5-9(8)14(11(13)12)7-6-10(15)16/h2-5,12H,6-7H2,1H3,(H,15,16)/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)=-20.4858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.252 g/mol  logS: -1.76859  SlogP: 1.1483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645137  Sterimol/B1: 2.47343  Sterimol/B2: 2.71267  Sterimol/B3: 3.09715
  Sterimol/B4: 7.72919  Sterimol/L: 12.5318 
 
 Surface and Volume Properties
  Accessible surface: 428.423  Positive charged surface: 298.415  Negative charged surface: 130.008  Volume: 211.375
  Hydrophobic surface: 237.081  Hydrophilic surface: 191.342
 
 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


MMs03478756
PUBCHEM-ZINC05986515