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COMGENEX-ZINC06696066

 MMsINC code: MMs01187793
Type: Neutral
Formula: C18H11ClFN3O
SMILES:   Clc1cc2nc(nc(Nc3ccccc3F)c2cc1)-c1occc1
InChI:   InChI=1/C18H11ClFN3O/c19-11-7-8-12-15(10-11)22-18(16-6-3-9-24-16)23-17(12)21-14-5-2-1-4-13(14)20/h1-10H,(H,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.757 g/mol  logS: -7.34838  SlogP: 5.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124343  Sterimol/B1: 2.097  Sterimol/B2: 3.05581  Sterimol/B3: 5.3582
  Sterimol/B4: 7.45477  Sterimol/L: 15.3551 
 
 Surface and Volume Properties
  Accessible surface: 547.596  Positive charged surface: 242.872  Negative charged surface: 299.692  Volume: 294.75
  Hydrophobic surface: 504.818  Hydrophilic surface: 42.778
 
 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.