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


PUBCHEM-ZINC01852212

 MMsINC code: MMs02826257
Type: Ionized
Formula: C10H15N2O+
SMILES:   O=C(N)CC(C[NH3+])c1ccccc1
InChI:   InChI=1/C10H14N2O/c11-7-9(6-10(12)13)8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H2,12,13)/p+1/t9-/m0/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)=15.6549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.243 g/mol  logS: -1.12192  SlogP: -0.1125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196565  Sterimol/B1: 2.72767  Sterimol/B2: 3.55765  Sterimol/B3: 3.74738
  Sterimol/B4: 5.80691  Sterimol/L: 12.1946 
 
 Surface and Volume Properties
  Accessible surface: 397.571  Positive charged surface: 284.587  Negative charged surface: 112.983  Volume: 190
  Hydrophobic surface: 225.279  Hydrophilic surface: 172.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02826256
PUBCHEM-ZINC01852212