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CHEMBLOCK-ZINC01430763

 MMsINC code: MMs00523728
Type: Neutral
Formula: C18H14FN3O
SMILES:   Fc1cc(ccc1)C1CC(=O)Nc2[nH]nc(c12)-c1ccccc1
InChI:   InChI=1/C18H14FN3O/c19-13-8-4-7-12(9-13)14-10-15(23)20-18-16(14)17(21-22-18)11-5-2-1-3-6-11/h1-9,14H,10H2,(H2,20,21,22,23)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.328 g/mol  logS: -4.73268  SlogP: 3.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260007  Sterimol/B1: 3.76717  Sterimol/B2: 4.0981  Sterimol/B3: 5.3545
  Sterimol/B4: 5.38399  Sterimol/L: 12.8266 
 
 Surface and Volume Properties
  Accessible surface: 505.259  Positive charged surface: 269.522  Negative charged surface: 235.738  Volume: 280.5
  Hydrophobic surface: 379.801  Hydrophilic surface: 125.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.