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KEYORGANICS-ZINC01405215

 MMsINC code: MMs02108933
Type: Tautomer
Formula: C19H13Cl2N3
SMILES:   Clc1ncccc1-c1nc2cc(Cl)ccc2n1Cc1ccccc1
InChI:   InChI=1/C19H13Cl2N3/c20-14-8-9-17-16(11-14)23-19(15-7-4-10-22-18(15)21)24(17)12-13-5-2-1-3-6-13/h1-11H,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1366 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: 0.169719  Sterimol/B1: 2.35683  Sterimol/B2: 3.91117  Sterimol/B3: 4.68318
  Sterimol/B4: 8.53683  Sterimol/L: 14.8486 
 
 Surface and Volume Properties
  Accessible surface: 550.418  Positive charged surface: 249.064  Negative charged surface: 301.354  Volume: 316.5
  Hydrophobic surface: 508.23  Hydrophilic surface: 42.188
 
 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:


MMs02108932
KEYORGANICS-ZINC01405215