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ENAMINE-ZINC04218694

 MMsINC code: MMs01535697
Type: Neutral
Formula: C16H14FN3
SMILES:   Fc1ccc(Nc2n(nc(c2)C)-c2ccccc2)cc1
InChI:   InChI=1/C16H14FN3/c1-12-11-16(18-14-9-7-13(17)8-10-14)20(19-12)15-5-3-2-4-6-15/h2-11,18H,1H3

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Potential Energy
Epot(MMFF94)=98.2564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.307 g/mol  logS: -4.07874  SlogP: 4.06342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565004  Sterimol/B1: 2.04529  Sterimol/B2: 2.85762  Sterimol/B3: 2.98306
  Sterimol/B4: 8.79657  Sterimol/L: 14.5782 
 
 Surface and Volume Properties
  Accessible surface: 507.108  Positive charged surface: 260.985  Negative charged surface: 246.123  Volume: 259.375
  Hydrophobic surface: 488.949  Hydrophilic surface: 18.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.