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PUBCHEM-ZINC01328896

 MMsINC code: MMs02797242
Type: Neutral
Formula: C18H13ClFN3O
SMILES:   Clc1ccccc1NC(=O)c1ccc(nc1)Nc1ccccc1F
InChI:   InChI=1/C18H13ClFN3O/c19-13-5-1-3-7-15(13)23-18(24)12-9-10-17(21-11-12)22-16-8-4-2-6-14(16)20/h1-11H,(H,21,22)(H,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.773 g/mol  logS: -5.05758  SlogP: 4.87  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162766  Sterimol/B1: 2.097  Sterimol/B2: 2.84395  Sterimol/B3: 4.17049
  Sterimol/B4: 6.94841  Sterimol/L: 18.145 
 
 Surface and Volume Properties
  Accessible surface: 568.42  Positive charged surface: 282.882  Negative charged surface: 285.538  Volume: 303.25
  Hydrophobic surface: 510.569  Hydrophilic surface: 57.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.