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PUBCHEM-ZINC00543100

 MMsINC code: MMs02701249
Type: Neutral
Formula: C16H15ClN2O
SMILES:   Clc1cc(C2NN=C(C2)c2ccc(cc2)C)c(O)cc1
InChI:   InChI=1/C16H15ClN2O/c1-10-2-4-11(5-3-10)14-9-15(19-18-14)13-8-12(17)6-7-16(13)20/h2-8,15,19-20H,9H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.762 g/mol  logS: -4.12677  SlogP: 3.88822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987897  Sterimol/B1: 3.45487  Sterimol/B2: 3.70102  Sterimol/B3: 4.6596
  Sterimol/B4: 5.14541  Sterimol/L: 15.2204 
 
 Surface and Volume Properties
  Accessible surface: 524.675  Positive charged surface: 278.824  Negative charged surface: 245.851  Volume: 270.875
  Hydrophobic surface: 430.618  Hydrophilic surface: 94.057
 
 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.