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PUBCHEM-ZINC05855424

 MMsINC code: MMs03419336
Type: Neutral
Formula: C21H17ClN2O2
SMILES:   Clc1ccc(cc1)C1N(N=C(C1)c1c2c(ccc1O)cccc2)C(=O)C
InChI:   InChI=1/C21H17ClN2O2/c1-13(25)24-19(15-6-9-16(22)10-7-15)12-18(23-24)21-17-5-3-2-4-14(17)8-11-20(21)26/h2-11,19,26H,12H2,1H3/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.832 g/mol  logS: -6.0193  SlogP: 4.9919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168115  Sterimol/B1: 2.1145  Sterimol/B2: 2.39199  Sterimol/B3: 6.70836
  Sterimol/B4: 7.70173  Sterimol/L: 16.6126 
 
 Surface and Volume Properties
  Accessible surface: 605.423  Positive charged surface: 307.143  Negative charged surface: 287.957  Volume: 337.5
  Hydrophobic surface: 534.22  Hydrophilic surface: 71.203
 
 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.