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


PUBCHEM-ZINC00016567

 MMsINC code: MMs02626654
Type: Neutral
Formula: C14H15FN6O
SMILES:   Fc1ccc(cc1)C(O)(C(n1nccn1)C)Cn1ncnc1
InChI:   InChI=1/C14H15FN6O/c1-11(21-17-6-7-18-21)14(22,8-20-10-16-9-19-20)12-2-4-13(15)5-3-12/h2-7,9-11,22H,8H2,1H3/t11-,14-/m1/s1

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)=88.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.313 g/mol  logS: -1.70959  SlogP: 1.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18764  Sterimol/B1: 2.32307  Sterimol/B2: 2.74375  Sterimol/B3: 4.60611
  Sterimol/B4: 7.74555  Sterimol/L: 13.2131 
 
 Surface and Volume Properties
  Accessible surface: 493.936  Positive charged surface: 344.309  Negative charged surface: 149.628  Volume: 272.25
  Hydrophobic surface: 376.639  Hydrophilic surface: 117.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.