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ENAMINE-ZINC01514131

 MMsINC code: MMs01242397
Type: Neutral
Formula: C13H10F3N3O
SMILES:   FC(F)(F)c1cc(Nc2ncccc2C(=O)N)ccc1
InChI:   InChI=1/C13H10F3N3O/c14-13(15,16)8-3-1-4-9(7-8)19-12-10(11(17)20)5-2-6-18-12/h1-7H,(H2,17,20)(H,18,19)

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Potential Energy
Epot(MMFF94)=70.9562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.237 g/mol  logS: -3.36699  SlogP: 3.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365637  Sterimol/B1: 2.10063  Sterimol/B2: 3.1289  Sterimol/B3: 4.14354
  Sterimol/B4: 6.2058  Sterimol/L: 13.3998 
 
 Surface and Volume Properties
  Accessible surface: 457.766  Positive charged surface: 227.894  Negative charged surface: 229.872  Volume: 230.625
  Hydrophobic surface: 244.822  Hydrophilic surface: 212.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.