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ENAMINE-ZINC00502293

 MMsINC code: MMs01231846
Type: Neutral
Formula: C15H12ClFN2O
SMILES:   Clc1ccc(cc1)C1NN=C(C1)c1cc(F)ccc1O
InChI:   InChI=1/C15H12ClFN2O/c16-10-3-1-9(2-4-10)13-8-14(19-18-13)12-7-11(17)5-6-15(12)20/h1-7,13,18,20H,8H2/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=81.3729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.725 g/mol  logS: -3.94783  SlogP: 3.7189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115802  Sterimol/B1: 2.90948  Sterimol/B2: 4.04357  Sterimol/B3: 4.56458
  Sterimol/B4: 5.18876  Sterimol/L: 15.3821 
 
 Surface and Volume Properties
  Accessible surface: 497.744  Positive charged surface: 253.035  Negative charged surface: 244.71  Volume: 258.25
  Hydrophobic surface: 411.192  Hydrophilic surface: 86.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.