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CHEMBLOCK-ZINC04182330

 MMsINC code: MMs00545602
Type: Neutral
Formula: C14H18FN3O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCCC1
InChI:   InChI=1/C14H18FN3O3/c15-11-9-14(18(19)20)13(17-5-7-21-8-6-17)10-12(11)16-3-1-2-4-16/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.314 g/mol  logS: -3.16877  SlogP: 2.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167164  Sterimol/B1: 3.55124  Sterimol/B2: 3.601  Sterimol/B3: 4.6052
  Sterimol/B4: 5.47586  Sterimol/L: 12.18 
 
 Surface and Volume Properties
  Accessible surface: 494.894  Positive charged surface: 346.748  Negative charged surface: 148.146  Volume: 262.875
  Hydrophobic surface: 387.106  Hydrophilic surface: 107.788
 
 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.