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


MDPI-ZINC03847380

MMsINC code: MMs02180881

Type: Ionized
Formula: C12H17N2O+
SMILES:   OC1C2Nc3c(C2C[NH+](C1)C)cccc3
InChI:   InChI=1/C12H16N2O/c1-14-6-9-8-4-2-3-5-10(8)13-12(9)11(15)7-14/h2-5,9,11-13,15H,6-7H2,1H3/p+1/t9-,11-,12+/m1/s1

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)=70.1607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.281 g/mol  logS: -1.05957  SlogP: -0.5465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147239  Sterimol/B1: 2.47813  Sterimol/B2: 2.5149  Sterimol/B3: 4.305
  Sterimol/B4: 6.58963  Sterimol/L: 11.9801 
 
 Surface and Volume Properties
  Accessible surface: 406.017  Positive charged surface: 317.161  Negative charged surface: 88.8556  Volume: 211.5
  Hydrophobic surface: 306.406  Hydrophilic surface: 99.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02180880
MDPI-ZINC03847380