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PUBCHEM-ZINC00568231

 MMsINC code: MMs02705356
Type: Neutral
Formula: C15H13ClN2O
SMILES:   Clc1cc(C2NN=C(C2)c2ccccc2)c(O)cc1
InChI:   InChI=1/C15H13ClN2O/c16-11-6-7-15(19)12(8-11)14-9-13(17-18-14)10-4-2-1-3-5-10/h1-8,14,18-19H,9H2/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=77.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.735 g/mol  logS: -3.65285  SlogP: 3.5798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118578  Sterimol/B1: 3.12241  Sterimol/B2: 3.79094  Sterimol/B3: 4.67354
  Sterimol/B4: 5.25754  Sterimol/L: 14.2893 
 
 Surface and Volume Properties
  Accessible surface: 496.487  Positive charged surface: 256.28  Negative charged surface: 240.207  Volume: 254.75
  Hydrophobic surface: 401.769  Hydrophilic surface: 94.718
 
 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.