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CHEMBLOCK-ZINC04183903

 MMsINC code: MMs00545735
Type: Neutral
Formula: C14H18FN3O4
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1
InChI:   InChI=1/C14H18FN3O4/c15-11-9-14(18(19)20)13(17-3-7-22-8-4-17)10-12(11)16-1-5-21-6-2-16/h9-10H,1-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.313 g/mol  logS: -2.90787  SlogP: 1.4071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163048  Sterimol/B1: 3.57152  Sterimol/B2: 3.61358  Sterimol/B3: 4.40517
  Sterimol/B4: 5.63007  Sterimol/L: 12.3778 
 
 Surface and Volume Properties
  Accessible surface: 510.619  Positive charged surface: 371.724  Negative charged surface: 138.896  Volume: 272
  Hydrophobic surface: 395.21  Hydrophilic surface: 115.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.