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ASINEX-ZINC00378247

 MMsINC code: MMs00126608
Type: Neutral
Formula: C17H14FN3O
SMILES:   Fc1ccc(cc1)C(=O)Nc1[nH]nc(c1)-c1cc(ccc1)C
InChI:   InChI=1/C17H14FN3O/c1-11-3-2-4-13(9-11)15-10-16(21-20-15)19-17(22)12-5-7-14(18)8-6-12/h2-10H,1H3,(H2,19,20,21,22)

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Potential Energy
Epot(MMFF94)=82.2384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.317 g/mol  logS: -5.26625  SlogP: 3.77652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00237991  Sterimol/B1: 2.04751  Sterimol/B2: 2.49075  Sterimol/B3: 3.94186
  Sterimol/B4: 5.3342  Sterimol/L: 18.4278 
 
 Surface and Volume Properties
  Accessible surface: 536.266  Positive charged surface: 277.108  Negative charged surface: 259.157  Volume: 274.5
  Hydrophobic surface: 435.883  Hydrophilic surface: 100.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.