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PUBCHEM-ZINC00513042

 MMsINC code: MMs02696744
Type: Neutral
Formula: C13H9Cl2N3
SMILES:   Clc1cc(Nc2[nH]c3c(n2)cccc3)ccc1Cl
InChI:   InChI=1/C13H9Cl2N3/c14-9-6-5-8(7-10(9)15)16-13-17-11-3-1-2-4-12(11)18-13/h1-7H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=47.1015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.142 g/mol  logS: -5.49522  SlogP: 4.6133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172454  Sterimol/B1: 2.43373  Sterimol/B2: 3.09561  Sterimol/B3: 4.1513
  Sterimol/B4: 4.97071  Sterimol/L: 14.9829 
 
 Surface and Volume Properties
  Accessible surface: 474.838  Positive charged surface: 217.578  Negative charged surface: 257.26  Volume: 237.375
  Hydrophobic surface: 406.464  Hydrophilic surface: 68.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.