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CHEMBLOCK-ZINC04343563

MMsINC code: MMs00548155

Type: Neutral
Formula: C13H10ClFN2O
SMILES:   Clc1cc(C(=O)Nc2cc(F)ccc2)c(N)cc1
InChI:   InChI=1/C13H10ClFN2O/c14-8-4-5-12(16)11(6-8)13(18)17-10-3-1-2-9(15)7-10/h1-7H,16H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.8881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.687 g/mol  logS: -4.10502  SlogP: 3.3136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01349  Sterimol/B1: 2.097  Sterimol/B2: 3.00445  Sterimol/B3: 4.23191
  Sterimol/B4: 5.41838  Sterimol/L: 14.2063 
 
 Surface and Volume Properties
  Accessible surface: 456.351  Positive charged surface: 215.806  Negative charged surface: 240.545  Volume: 227.75
  Hydrophobic surface: 378.991  Hydrophilic surface: 77.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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

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Ions/Tautomers related molecules: no related molecules available.