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


NCID-ZINC04879575

 MMsINC code: MMs02411894
Type: Neutral
Formula: C13H11ClF3N5O
SMILES:   Clc1ccc(NC(NC=2NC(=O)C=C(N=2)C)=N)cc1C(F)(F)F
InChI:   InChI=1/C13H11ClF3N5O/c1-6-4-10(23)21-12(19-6)22-11(18)20-7-2-3-9(14)8(5-7)13(15,16)17/h2-5H,1H3,(H4,18,19,20,21,22,23)

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)=8.07773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.712 g/mol  logS: -4.85797  SlogP: 2.99617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311332  Sterimol/B1: 2.64054  Sterimol/B2: 3.13846  Sterimol/B3: 3.17298
  Sterimol/B4: 6.72915  Sterimol/L: 15.7425 
 
 Surface and Volume Properties
  Accessible surface: 515.834  Positive charged surface: 230.794  Negative charged surface: 285.04  Volume: 268.25
  Hydrophobic surface: 252.93  Hydrophilic surface: 262.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.