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PUBCHEM-ZINC05490322

 MMsINC code: MMs03285060
Type: Neutral
Formula: C17H13Cl2N3
SMILES:   Clc1ccc(cc1)-c1c([nH]nc1\N=C\c1ccc(Cl)cc1)C
InChI:   InChI=1/C17H13Cl2N3/c1-11-16(13-4-8-15(19)9-5-13)17(22-21-11)20-10-12-2-6-14(18)7-3-12/h2-10H,1H3,(H,21,22)/b20-10+

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Potential Energy
Epot(MMFF94)=61.9887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.218 g/mol  logS: -6.26527  SlogP: 5.44252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486377  Sterimol/B1: 3.31948  Sterimol/B2: 3.39083  Sterimol/B3: 3.50691
  Sterimol/B4: 8.83454  Sterimol/L: 15.0953 
 
 Surface and Volume Properties
  Accessible surface: 574.578  Positive charged surface: 267.709  Negative charged surface: 306.869  Volume: 300.25
  Hydrophobic surface: 488.217  Hydrophilic surface: 86.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.