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


NCID-ZINC05808082

 MMsINC code: MMs02498141
Type: Neutral
Formula: C9H11ClFN3O3
SMILES:   ClC1=CN(C2OC(CC2F)CO)C(=O)N=C1N
InChI:   InChI=1/C9H11ClFN3O3/c10-5-2-14(9(16)13-7(5)12)8-6(11)1-4(3-15)17-8/h2,4,6,8,15H,1,3H2,(H2,12,13,16)/t4-,6+,8+/m1/s1

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)=39.1497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.656 g/mol  logS: -1.83378  SlogP: 0.8336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581822  Sterimol/B1: 2.93811  Sterimol/B2: 3.35211  Sterimol/B3: 3.99009
  Sterimol/B4: 5.41055  Sterimol/L: 12.7664 
 
 Surface and Volume Properties
  Accessible surface: 427.197  Positive charged surface: 248.533  Negative charged surface: 178.664  Volume: 208.125
  Hydrophobic surface: 220.942  Hydrophilic surface: 206.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.