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


ASINEX-ZINC04503374

 MMsINC code: MMs00344820
Type: Tautomer
Formula: C9H12FN
SMILES:   Fc1ccc(cc1)C(N)CC
InChI:   InChI=1/C9H12FN/c1-2-9(11)7-3-5-8(10)6-4-7/h3-6,9H,2,11H2,1H3/t9-/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)=20.6773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.2 g/mol  logS: -1.87376  SlogP: 2.331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128441  Sterimol/B1: 2.41866  Sterimol/B2: 3.27707  Sterimol/B3: 3.86995
  Sterimol/B4: 3.90375  Sterimol/L: 11.3253 
 
 Surface and Volume Properties
  Accessible surface: 348.073  Positive charged surface: 212.865  Negative charged surface: 135.208  Volume: 157.375
  Hydrophobic surface: 278.066  Hydrophilic surface: 70.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00344819
ASINEX-ZINC04503374