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CHEMDIV-ZINC04786467

 MMsINC code: MMs00953339
Type: Neutral
Formula: C24H18ClFN4O
SMILES:   Clc1ccc(NC(=O)C=2C(n3c4c(nc3NC=2C)cccc4)c2ccccc2F)cc1
InChI:   InChI=1/C24H18ClFN4O/c1-14-21(23(31)28-16-12-10-15(25)11-13-16)22(17-6-2-3-7-18(17)26)30-20-9-5-4-8-19(20)29-24(30)27-14/h2-13,22H,1H3,(H,27,29)(H,28,31)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.886 g/mol  logS: -7.62755  SlogP: 5.8519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14626  Sterimol/B1: 2.12567  Sterimol/B2: 4.53627  Sterimol/B3: 5.02056
  Sterimol/B4: 9.10561  Sterimol/L: 18.7263 
 
 Surface and Volume Properties
  Accessible surface: 653.659  Positive charged surface: 310.24  Negative charged surface: 343.419  Volume: 387.375
  Hydrophobic surface: 572.538  Hydrophilic surface: 81.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.