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ASINEX-ZINC04945085

 MMsINC code: MMs00410023
Type: Neutral
Formula: C15H13FN4O
SMILES:   Fc1ccc(cc1)-c1nn(c(O)c1)-c1nc(cc(n1)C)C
InChI:   InChI=1/C15H13FN4O/c1-9-7-10(2)18-15(17-9)20-14(21)8-13(19-20)11-3-5-12(16)6-4-11/h3-8,21H,1-2H3

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Potential Energy
Epot(MMFF94)=85.8997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.294 g/mol  logS: -4.30964  SlogP: 2.79084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00726898  Sterimol/B1: 2.39288  Sterimol/B2: 2.50582  Sterimol/B3: 3.06118
  Sterimol/B4: 6.76672  Sterimol/L: 16.0458 
 
 Surface and Volume Properties
  Accessible surface: 528.964  Positive charged surface: 295.524  Negative charged surface: 233.44  Volume: 262.125
  Hydrophobic surface: 445.421  Hydrophilic surface: 83.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.