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CHEMBLOCK-ZINC04626559

 MMsINC code: MMs00566668
Type: Neutral
Formula: C14H11Cl2N3O
SMILES:   Clc1cc(Cl)cc(CNc2c3[nH]ncc3ccc2)c1O
InChI:   InChI=1/C14H11Cl2N3O/c15-10-4-9(14(20)11(16)5-10)6-17-12-3-1-2-8-7-18-19-13(8)12/h1-5,7,17,20H,6H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=61.5506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.168 g/mol  logS: -4.33859  SlogP: 4.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110509  Sterimol/B1: 2.50956  Sterimol/B2: 4.27363  Sterimol/B3: 5.02249
  Sterimol/B4: 6.46236  Sterimol/L: 14.3462 
 
 Surface and Volume Properties
  Accessible surface: 516.634  Positive charged surface: 240.479  Negative charged surface: 269.77  Volume: 262.5
  Hydrophobic surface: 410.769  Hydrophilic surface: 105.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.