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ENAMINE-ZINC05901459

 MMsINC code: MMs01644865
Type: Tautomer
Formula: C23H17ClN4
SMILES:   Clc1ccccc1-c1n[nH]c(c1-c1nc2c(n1C)cccc2)-c1ccccc1
InChI:   InChI=1/C23H17ClN4/c1-28-19-14-8-7-13-18(19)25-23(28)20-21(15-9-3-2-4-10-15)26-27-22(20)16-11-5-6-12-17(16)24/h2-14H,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.87 g/mol  logS: -8.34494  SlogP: 6.31  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138209  Sterimol/B1: 2.39769  Sterimol/B2: 5.31812  Sterimol/B3: 6.05101
  Sterimol/B4: 6.88931  Sterimol/L: 15.3685 
 
 Surface and Volume Properties
  Accessible surface: 605.937  Positive charged surface: 324.34  Negative charged surface: 281.597  Volume: 364.875
  Hydrophobic surface: 547.624  Hydrophilic surface: 58.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01644864
ENAMINE-ZINC05901459