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PUBCHEM-ZINC00513045

 MMsINC code: MMs02696747
Type: Neutral
Formula: C13H9Cl2N3
SMILES:   Clc1cc(Cl)ccc1Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C13H9Cl2N3/c14-8-5-6-10(9(15)7-8)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)=56.3634 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: 0.00165547  Sterimol/B1: 2.25118  Sterimol/B2: 2.32398  Sterimol/B3: 4.10162
  Sterimol/B4: 4.99424  Sterimol/L: 14.9244 
 
 Surface and Volume Properties
  Accessible surface: 468.018  Positive charged surface: 204.604  Negative charged surface: 263.414  Volume: 235.25
  Hydrophobic surface: 405.256  Hydrophilic surface: 62.762
 
 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.