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PUBCHEM-ZINC06431115

 MMsINC code: MMs03727034
Type: Neutral
Formula: C23H16ClF2N3O2
SMILES:   Clc1cc2c(nc(cc2C(=O)Nc2cc(ccc2OC(F)F)C)-c2ccncc2)cc1
InChI:   InChI=1/C23H16ClF2N3O2/c1-13-2-5-21(31-23(25)26)20(10-13)29-22(30)17-12-19(14-6-8-27-9-7-14)28-18-4-3-15(24)11-16(17)18/h2-12,23H,1H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.849 g/mol  logS: -6.42291  SlogP: 6.53222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398945  Sterimol/B1: 2.21607  Sterimol/B2: 5.05889  Sterimol/B3: 5.96468
  Sterimol/B4: 8.39326  Sterimol/L: 16.3587 
 
 Surface and Volume Properties
  Accessible surface: 674.467  Positive charged surface: 349.376  Negative charged surface: 315.363  Volume: 378.75
  Hydrophobic surface: 532.971  Hydrophilic surface: 141.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.