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KEYORGANICS-ZINC01386015

 MMsINC code: MMs02096336
Type: Tautomer
Formula: C19H13Cl2N3
SMILES:   Clc1ncccc1-c1nc2c(n1Cc1cc(Cl)ccc1)cccc2
InChI:   InChI=1/C19H13Cl2N3/c20-14-6-3-5-13(11-14)12-24-17-9-2-1-8-16(17)23-19(24)15-7-4-10-22-18(15)21/h1-11H,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9125 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: 0.169493  Sterimol/B1: 3.00872  Sterimol/B2: 4.20696  Sterimol/B3: 4.39765
  Sterimol/B4: 8.48324  Sterimol/L: 13.6738 
 
 Surface and Volume Properties
  Accessible surface: 545.019  Positive charged surface: 250.501  Negative charged surface: 294.517  Volume: 316.25
  Hydrophobic surface: 502.541  Hydrophilic surface: 42.478
 
 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:


MMs02096335
KEYORGANICS-ZINC01386015