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PUBCHEM-ZINC05519704

 MMsINC code: MMs03295749
Type: Neutral
Formula: C19H13Cl2N3
SMILES:   Clc1ccc(cc1)C(n1nc2c(n1)cccc2)c1ccc(Cl)cc1
InChI:   InChI=1/C19H13Cl2N3/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)24-22-17-3-1-2-4-18(17)23-24/h1-12,19H

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Potential Energy
Epot(MMFF94)=120.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.24 g/mol  logS: -6.05505  SlogP: 5.4713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243451  Sterimol/B1: 3.4752  Sterimol/B2: 4.47866  Sterimol/B3: 6.94063
  Sterimol/B4: 6.95877  Sterimol/L: 12.9758 
 
 Surface and Volume Properties
  Accessible surface: 581.86  Positive charged surface: 240.86  Negative charged surface: 340.999  Volume: 313.5
  Hydrophobic surface: 548.732  Hydrophilic surface: 33.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.