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PUBCHEM-ZINC05846038

 MMsINC code: MMs03413630
Type: Neutral
Formula: C19H9Cl2N3
SMILES:   Clc1nc(nc(Cl)n1)-c1c2c3c4c(cc2)cccc4ccc3cc1
InChI:   InChI=1/C19H9Cl2N3/c20-18-22-17(23-19(21)24-18)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.208 g/mol  logS: -10.8931  SlogP: 5.7428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272395  Sterimol/B1: 3.21008  Sterimol/B2: 3.70292  Sterimol/B3: 4.03611
  Sterimol/B4: 7.02429  Sterimol/L: 15.1971 
 
 Surface and Volume Properties
  Accessible surface: 543.697  Positive charged surface: 178.151  Negative charged surface: 327.893  Volume: 298.25
  Hydrophobic surface: 490.525  Hydrophilic surface: 53.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.