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KEYORGANICS-ZINC03134592

 MMsINC code: MMs02113547
Type: Tautomer
Formula: C19H12Cl3N3
SMILES:   Clc1cccc(Cl)c1Cn1c2c(nc1-c1cccnc1Cl)cccc2
InChI:   InChI=1/C19H12Cl3N3/c20-14-6-3-7-15(21)13(14)11-25-17-9-2-1-8-16(17)24-19(25)12-5-4-10-23-18(12)22/h1-10H,11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.685 g/mol  logS: -7.40814  SlogP: 6.3732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183015  Sterimol/B1: 2.86805  Sterimol/B2: 4.24772  Sterimol/B3: 4.27736
  Sterimol/B4: 8.722  Sterimol/L: 13.723 
 
 Surface and Volume Properties
  Accessible surface: 544.271  Positive charged surface: 251.6  Negative charged surface: 292.671  Volume: 324.25
  Hydrophobic surface: 502.411  Hydrophilic surface: 41.86
 
 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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Parent related molecule:


MMs02113546
KEYORGANICS-ZINC03134592