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PUBCHEM-ZINC04718981

 MMsINC code: MMs03162867
Type: Neutral
Formula: C21H14Cl2N2O
SMILES:   Clc1cc(Cl)cc(\C=C(/c2ccccc2)\c2[nH]c3c(n2)cccc3)c1O
InChI:   InChI=1/C21H14Cl2N2O/c22-15-10-14(20(26)17(23)12-15)11-16(13-6-2-1-3-7-13)21-24-18-8-4-5-9-19(18)25-21/h1-12,26H,(H,24,25)/b16-11-

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Potential Energy
Epot(MMFF94)=103.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.262 g/mol  logS: -6.7678  SlogP: 5.98149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135554  Sterimol/B1: 3.89961  Sterimol/B2: 4.10646  Sterimol/B3: 5.03608
  Sterimol/B4: 8.54352  Sterimol/L: 13.6297 
 
 Surface and Volume Properties
  Accessible surface: 602.395  Positive charged surface: 275.261  Negative charged surface: 327.134  Volume: 342.75
  Hydrophobic surface: 538.19  Hydrophilic surface: 64.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.