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PUBCHEM-ZINC05845250

 MMsINC code: MMs03413185
Type: Neutral
Formula: C18H16ClFN4O2
SMILES:   Clc1ccc(OCC)c(F)c1C1CC1NC(=O)Nc1ncc(cc1)C#N
InChI:   InChI=1/C18H16ClFN4O2/c1-2-26-14-5-4-12(19)16(17(14)20)11-7-13(11)23-18(25)24-15-6-3-10(8-21)9-22-15/h3-6,9,11,13H,2,7H2,1H3,(H2,22,23,24,25)/t11-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.803 g/mol  logS: -4.29364  SlogP: 3.82208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485535  Sterimol/B1: 2.29923  Sterimol/B2: 2.57517  Sterimol/B3: 3.69378
  Sterimol/B4: 10.6381  Sterimol/L: 17.3112 
 
 Surface and Volume Properties
  Accessible surface: 627.918  Positive charged surface: 371.825  Negative charged surface: 256.093  Volume: 329.75
  Hydrophobic surface: 443.801  Hydrophilic surface: 184.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.