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PUBCHEM-ZINC03728938

 MMsINC code: MMs03060039
Type: Neutral
Formula: C17H13F3N4O
SMILES:   FC(F)(F)Oc1ccc(-n2nc(c3CCNc23)-c2ccncc2)cc1
InChI:   InChI=1/C17H13F3N4O/c18-17(19,20)25-13-3-1-12(2-4-13)24-16-14(7-10-22-16)15(23-24)11-5-8-21-9-6-11/h1-6,8-9,22H,7,10H2

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Potential Energy
Epot(MMFF94)=172.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.312 g/mol  logS: -4.15675  SlogP: 4.22077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0415151  Sterimol/B1: 2.15914  Sterimol/B2: 3.46478  Sterimol/B3: 4.03196
  Sterimol/B4: 7.29195  Sterimol/L: 17.2957 
 
 Surface and Volume Properties
  Accessible surface: 554.669  Positive charged surface: 318.918  Negative charged surface: 235.75  Volume: 294.5
  Hydrophobic surface: 369.524  Hydrophilic surface: 185.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.