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NCID-ZINC05011272

 MMsINC code: MMs02427696
Type: Neutral
Formula: C9H6F6N2O3
SMILES:   FC(F)(F)C(O)(C(F)(F)F)c1cc([N+](=O)[O-])ccc1N
InChI:   InChI=1/C9H6F6N2O3/c10-8(11,12)7(18,9(13,14)15)5-3-4(17(19)20)1-2-6(5)16/h1-3,18H,16H2

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Potential Energy
Epot(MMFF94)=122.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.146 g/mol  logS: -3.83299  SlogP: 3.6405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12215  Sterimol/B1: 3.17587  Sterimol/B2: 3.5394  Sterimol/B3: 3.56657
  Sterimol/B4: 5.32104  Sterimol/L: 11.4474 
 
 Surface and Volume Properties
  Accessible surface: 393.58  Positive charged surface: 106.039  Negative charged surface: 287.54  Volume: 194.375
  Hydrophobic surface: 91.2315  Hydrophilic surface: 302.3485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.