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CHEMDIV-ZINC04969936

 MMsINC code: MMs00975498
Type: Neutral
Formula: C23H15ClFN3O
SMILES:   Clc1cc(-n2nc(c3c2c2cc(OC)ccc2nc3)-c2ccccc2)ccc1F
InChI:   InChI=1/C23H15ClFN3O/c1-29-16-8-10-21-17(12-16)23-18(13-26-21)22(14-5-3-2-4-6-14)27-28(23)15-7-9-20(25)19(24)11-15/h2-13H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.844 g/mol  logS: -7.44884  SlogP: 6.0418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381059  Sterimol/B1: 3.44352  Sterimol/B2: 3.68794  Sterimol/B3: 4.16148
  Sterimol/B4: 9.20228  Sterimol/L: 17.3463 
 
 Surface and Volume Properties
  Accessible surface: 630.753  Positive charged surface: 330.281  Negative charged surface: 290.383  Volume: 361
  Hydrophobic surface: 585.643  Hydrophilic surface: 45.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.