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PUBCHEM-ZINC05975046

 MMsINC code: MMs03470730
Type: Neutral
Formula: C20H15FN2
SMILES:   Fc1ccc(cc1)C(n1ccnc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H15FN2/c21-19-9-7-16(8-10-19)20(23-12-11-22-14-23)18-6-5-15-3-1-2-4-17(15)13-18/h1-14,20H/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=91.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.352 g/mol  logS: -5.59177  SlogP: 4.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115775  Sterimol/B1: 3.55212  Sterimol/B2: 3.76735  Sterimol/B3: 3.83414
  Sterimol/B4: 7.56961  Sterimol/L: 14.079 
 
 Surface and Volume Properties
  Accessible surface: 528.952  Positive charged surface: 293.23  Negative charged surface: 224.881  Volume: 294.75
  Hydrophobic surface: 493.899  Hydrophilic surface: 35.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.