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CHEMBLOCK-ZINC03672550

 MMsINC code: MMs00540327
Type: Neutral
Formula: C11H9F4N3O6
SMILES:   FC(OC)(C(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C)C(F)(F)F
InChI:   InChI=1/C11H9F4N3O6/c1-5-7(3-6(17(20)21)4-8(5)18(22)23)16-9(19)10(12,24-2)11(13,14)15/h3-4H,1-2H3,(H,16,19)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=128.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.2 g/mol  logS: -4.93318  SlogP: 3.46422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11822  Sterimol/B1: 2.01054  Sterimol/B2: 3.29305  Sterimol/B3: 4.33
  Sterimol/B4: 8.16704  Sterimol/L: 13.2501 
 
 Surface and Volume Properties
  Accessible surface: 495.14  Positive charged surface: 171.11  Negative charged surface: 324.029  Volume: 248.25
  Hydrophobic surface: 201.292  Hydrophilic surface: 293.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.