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NANOSIN-ZINC00197941

 MMsINC code: MMs02190706
Type: Neutral
Formula: C17H11F3N2O2
SMILES:   FC(F)(F)c1cc(N\C=C/2\N=C(OC\2=O)c2ccccc2)ccc1
InChI:   InChI=1/C17H11F3N2O2/c18-17(19,20)12-7-4-8-13(9-12)21-10-14-16(23)24-15(22-14)11-5-2-1-3-6-11/h1-10,21H/b14-10-

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Potential Energy
Epot(MMFF94)=98.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.281 g/mol  logS: -5.70321  SlogP: 4.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00383677  Sterimol/B1: 2.6379  Sterimol/B2: 2.63821  Sterimol/B3: 3.11897
  Sterimol/B4: 7.25241  Sterimol/L: 17.2213 
 
 Surface and Volume Properties
  Accessible surface: 552.794  Positive charged surface: 230.905  Negative charged surface: 321.889  Volume: 279.5
  Hydrophobic surface: 354.923  Hydrophilic surface: 197.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.