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PUBCHEM-ZINC05944530

 MMsINC code: MMs03455389
Type: Neutral
Formula: C14H10ClFN2O2
SMILES:   Clc1cc(C(=O)N\N=C\c2ccc(F)cc2)c(O)cc1
InChI:   InChI=1/C14H10ClFN2O2/c15-10-3-6-13(19)12(7-10)14(20)18-17-8-9-1-4-11(16)5-2-9/h1-8,19H,(H,18,20)/b17-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.697 g/mol  logS: -4.20547  SlogP: 2.9486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00118538  Sterimol/B1: 2.097  Sterimol/B2: 2.23739  Sterimol/B3: 3.92965
  Sterimol/B4: 5.60065  Sterimol/L: 16.7165 
 
 Surface and Volume Properties
  Accessible surface: 507.662  Positive charged surface: 236.42  Negative charged surface: 271.241  Volume: 250.75
  Hydrophobic surface: 396.319  Hydrophilic surface: 111.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.