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COMGENEX-ZINC04506204

 MMsINC code: MMs01142702
Type: Neutral
Formula: C21H16ClFN4O
SMILES:   Clc1ccc(-n2nc(cc2C(=O)Nc2ccccc2F)-c2n(ccc2)C)cc1
InChI:   InChI=1/C21H16ClFN4O/c1-26-12-4-7-19(26)18-13-20(21(28)24-17-6-3-2-5-16(17)23)27(25-18)15-10-8-14(22)9-11-15/h2-13H,1H3,(H,24,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.837 g/mol  logS: -5.39218  SlogP: 5.2818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336806  Sterimol/B1: 2.59545  Sterimol/B2: 3.10799  Sterimol/B3: 3.39094
  Sterimol/B4: 11.3135  Sterimol/L: 16.6659 
 
 Surface and Volume Properties
  Accessible surface: 648.122  Positive charged surface: 316.358  Negative charged surface: 331.764  Volume: 356
  Hydrophobic surface: 586.393  Hydrophilic surface: 61.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.