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IBS-ZINC00462747

 MMsINC code: MMs01736388
Type: Neutral
Formula: C16H14Cl2N2O
SMILES:   Clc1cc(Cl)ccc1C1NN=C(C1)c1cc(ccc1O)C
InChI:   InChI=1/C16H14Cl2N2O/c1-9-2-5-16(21)12(6-9)15-8-14(19-20-15)11-4-3-10(17)7-13(11)18/h2-7,14,19,21H,8H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=86.4049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.207 g/mol  logS: -4.86106  SlogP: 4.54162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0998739  Sterimol/B1: 2.07488  Sterimol/B2: 4.02549  Sterimol/B3: 4.52854
  Sterimol/B4: 7.04718  Sterimol/L: 15.337 
 
 Surface and Volume Properties
  Accessible surface: 531.461  Positive charged surface: 262.117  Negative charged surface: 269.344  Volume: 286.125
  Hydrophobic surface: 447.341  Hydrophilic surface: 84.12
 
 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.