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PHARMEK-ZINC01874119

 MMsINC code: MMs02623645
Type: Neutral
Formula: C14H15Cl2N3O
SMILES:   Clc1cc(Cl)ccc1C(O)/C(/n1ncnc1)=C\CCC
InChI:   InChI=1/C14H15Cl2N3O/c1-2-3-4-13(19-9-17-8-18-19)14(20)11-6-5-10(15)7-12(11)16/h4-9,14,20H,2-3H2,1H3/b13-4+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=83.3147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.2 g/mol  logS: -4.5205  SlogP: 4.055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149338  Sterimol/B1: 3.3616  Sterimol/B2: 4.34692  Sterimol/B3: 5.05426
  Sterimol/B4: 6.20158  Sterimol/L: 12.3726 
 
 Surface and Volume Properties
  Accessible surface: 495.664  Positive charged surface: 274.821  Negative charged surface: 220.843  Volume: 273.875
  Hydrophobic surface: 374.362  Hydrophilic surface: 121.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.