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PUBCHEM-ZINC04099033

 MMsINC code: MMs03091384
Type: Neutral
Formula: C17H13ClFN3O
SMILES:   Clc1ccccc1C1OC1(Cn1ncnc1)c1ccc(F)cc1
InChI:   InChI=1/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2/t16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.762 g/mol  logS: -4.73394  SlogP: 4.411  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108067  Sterimol/B1: 2.98971  Sterimol/B2: 4.553  Sterimol/B3: 4.93998
  Sterimol/B4: 5.50225  Sterimol/L: 14.0586 
 
 Surface and Volume Properties
  Accessible surface: 506.247  Positive charged surface: 265.697  Negative charged surface: 240.55  Volume: 289.375
  Hydrophobic surface: 439.077  Hydrophilic surface: 67.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.