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


AURORAFEINCHEMIE-ZINC06732132

 MMsINC code: MMs00480151
Type: Tautomer
Formula: C15H14FN3
SMILES:   Fc1cc2c([nH]c(-c3ccncc3)c2CCN)cc1
InChI:   InChI=1/C15H14FN3/c16-11-1-2-14-13(9-11)12(3-6-17)15(19-14)10-4-7-18-8-5-10/h1-2,4-5,7-9,19H,3,6,17H2

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)=44.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.296 g/mol  logS: -2.83319  SlogP: 2.87017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100526  Sterimol/B1: 3.03289  Sterimol/B2: 3.35132  Sterimol/B3: 3.38314
  Sterimol/B4: 6.74201  Sterimol/L: 13.1095 
 
 Surface and Volume Properties
  Accessible surface: 472.697  Positive charged surface: 312.743  Negative charged surface: 155.232  Volume: 246.125
  Hydrophobic surface: 368.264  Hydrophilic surface: 104.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:


MMs00480150
AURORAFEINCHEMIE-ZINC06732132