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CHEMBRIDGE-ZINC04003516

 MMsINC code: MMs00758390
Type: Neutral
Formula: C15H20FN3O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCCCC1
InChI:   InChI=1/C15H20FN3O3/c16-12-10-15(19(20)21)14(18-6-8-22-9-7-18)11-13(12)17-4-2-1-3-5-17/h10-11H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.997 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: 0.147124  Sterimol/B1: 3.57537  Sterimol/B2: 3.66849  Sterimol/B3: 4.65107
  Sterimol/B4: 5.43715  Sterimol/L: 13.021 
 
 Surface and Volume Properties
  Accessible surface: 520.619  Positive charged surface: 370.844  Negative charged surface: 149.775  Volume: 278.75
  Hydrophobic surface: 419.236  Hydrophilic surface: 101.383
 
 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.