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PUBCHEM-ZINC02522156

 MMsINC code: MMs02893250
Type: Neutral
Formula: C16H11ClFN3O
SMILES:   Clc1ccccc1C(=O)c1cnn(c1N)-c1ccc(F)cc1
InChI:   InChI=1/C16H11ClFN3O/c17-14-4-2-1-3-12(14)15(22)13-9-20-21(16(13)19)11-7-5-10(18)6-8-11/h1-9H,19H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.735 g/mol  logS: -4.67301  SlogP: 3.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482978  Sterimol/B1: 2.29579  Sterimol/B2: 3.50119  Sterimol/B3: 4.34823
  Sterimol/B4: 5.42958  Sterimol/L: 16.6358 
 
 Surface and Volume Properties
  Accessible surface: 513.669  Positive charged surface: 232.8  Negative charged surface: 280.869  Volume: 272.625
  Hydrophobic surface: 434.94  Hydrophilic surface: 78.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.