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CHEMBLOCK-ZINC04183917

 MMsINC code: MMs00545739
Type: Neutral
Formula: C15H20FN3O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCOCC1
InChI:   InChI=1/C15H20FN3O3/c16-12-10-15(19(20)21)14(17-4-2-1-3-5-17)11-13(12)18-6-8-22-9-7-18/h10-11H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.341 g/mol  logS: -3.37054  SlogP: 2.5608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151352  Sterimol/B1: 3.57211  Sterimol/B2: 3.67218  Sterimol/B3: 4.61907
  Sterimol/B4: 5.84654  Sterimol/L: 12.8273 
 
 Surface and Volume Properties
  Accessible surface: 521.271  Positive charged surface: 369.817  Negative charged surface: 151.454  Volume: 279.875
  Hydrophobic surface: 420.713  Hydrophilic surface: 100.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.