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CHEMDIV-ZINC04863800

 MMsINC code: MMs00958793
Type: Tautomer
Formula: C24H17ClFN3
SMILES:   Clc1ccc(cc1)C1=Nc2n(cc(n2)-c2ccccc2)C(C1)c1ccc(F)cc1
InChI:   InChI=1/C24H17ClFN3/c25-19-10-6-17(7-11-19)21-14-23(18-8-12-20(26)13-9-18)29-15-22(28-24(29)27-21)16-4-2-1-3-5-16/h1-13,15,23H,14H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.872 g/mol  logS: -7.9315  SlogP: 6.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447032  Sterimol/B1: 3.44666  Sterimol/B2: 3.77222  Sterimol/B3: 3.89987
  Sterimol/B4: 9.87322  Sterimol/L: 18.764 
 
 Surface and Volume Properties
  Accessible surface: 662.023  Positive charged surface: 318.903  Negative charged surface: 343.12  Volume: 372.5
  Hydrophobic surface: 614.536  Hydrophilic surface: 47.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00958792
CHEMDIV-ZINC04863800