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ENAMINE-ZINC03270991

 MMsINC code: MMs01342561
Type: Neutral
Formula: C16H13FN4O2
SMILES:   Fc1cc(C(=O)c2cn(nc2)-c2nc(cc(n2)C)C)c(O)cc1
InChI:   InChI=1/C16H13FN4O2/c1-9-5-10(2)20-16(19-9)21-8-11(7-18-21)15(23)13-6-12(17)3-4-14(13)22/h3-8,22H,1-2H3

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Potential Energy
Epot(MMFF94)=85.5334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.304 g/mol  logS: -3.67601  SlogP: 2.35484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529533  Sterimol/B1: 2.19849  Sterimol/B2: 3.92406  Sterimol/B3: 3.93903
  Sterimol/B4: 7.2504  Sterimol/L: 16.2299 
 
 Surface and Volume Properties
  Accessible surface: 557.814  Positive charged surface: 317.355  Negative charged surface: 240.459  Volume: 280.875
  Hydrophobic surface: 421.193  Hydrophilic surface: 136.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.