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


MAYBRIDGE-ZINC00148101

 MMsINC code: MMs02141124
Type: Neutral
Formula: C13H15FN4O
SMILES:   Fc1cc(NC(=O)Nc2n(nc(c2)C)C)c(cc1)C
InChI:   InChI=1/C13H15FN4O/c1-8-4-5-10(14)7-11(8)15-13(19)16-12-6-9(2)17-18(12)3/h4-7H,1-3H3,(H2,15,16,19)

Download   format file 
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)=58.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.288 g/mol  logS: -2.6622  SlogP: 3.17924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263031  Sterimol/B1: 2.44794  Sterimol/B2: 2.63315  Sterimol/B3: 3.56398
  Sterimol/B4: 6.90112  Sterimol/L: 14.375 
 
 Surface and Volume Properties
  Accessible surface: 499.114  Positive charged surface: 313.405  Negative charged surface: 185.71  Volume: 243.875
  Hydrophobic surface: 439.676  Hydrophilic surface: 59.438
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.