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KEYORGANICS-ZINC01386016

 MMsINC code: MMs02096338
Type: Tautomer
Formula: C19H13Cl2N3
SMILES:   Clc1ncccc1-c1nc2c(n1Cc1ccc(Cl)cc1)cccc2
InChI:   InChI=1/C19H13Cl2N3/c20-14-9-7-13(8-10-14)12-24-17-6-2-1-5-16(17)23-19(24)15-4-3-11-22-18(15)21/h1-11H,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.24 g/mol  logS: -6.67385  SlogP: 5.7198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173146  Sterimol/B1: 3.1667  Sterimol/B2: 4.25472  Sterimol/B3: 4.37054
  Sterimol/B4: 8.41587  Sterimol/L: 13.6373 
 
 Surface and Volume Properties
  Accessible surface: 545.964  Positive charged surface: 251.4  Negative charged surface: 294.564  Volume: 317
  Hydrophobic surface: 503.487  Hydrophilic surface: 42.477
 
 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:


MMs02096337
KEYORGANICS-ZINC01386016