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


ASINEX-ZINC06667693

 MMsINC code: MMs00441916
Type: Tautomer
Formula: C12H14FN3
SMILES:   Fc1ccc(-n2nc(C)c(CN)c2C)cc1
InChI:   InChI=1/C12H14FN3/c1-8-12(7-14)9(2)16(15-8)11-5-3-10(13)4-6-11/h3-6H,7,14H2,1-2H3

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)=50.2242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.263 g/mol  logS: -2.12547  SlogP: 2.35334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605216  Sterimol/B1: 2.21261  Sterimol/B2: 2.37821  Sterimol/B3: 3.18128
  Sterimol/B4: 6.36513  Sterimol/L: 13.0885 
 
 Surface and Volume Properties
  Accessible surface: 434.072  Positive charged surface: 258.81  Negative charged surface: 175.262  Volume: 214.375
  Hydrophobic surface: 348.707  Hydrophilic surface: 85.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00441915
ASINEX-ZINC06667693