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COMGENEX-ZINC00201208

 MMsINC code: MMs01120542
Type: Tautomer
Formula: C20H17ClN4
SMILES:   ClC=1C=Cc2n(C=1)c(Nc1c(cccc1C)C)c(n2)-c1ncccc1
InChI:   InChI=1/C20H17ClN4/c1-13-6-5-7-14(2)18(13)24-20-19(16-8-3-4-11-22-16)23-17-10-9-15(21)12-25(17)20/h3-12,24H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.837 g/mol  logS: -4.80491  SlogP: 5.47844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188456  Sterimol/B1: 2.56276  Sterimol/B2: 3.28392  Sterimol/B3: 6.04582
  Sterimol/B4: 8.10825  Sterimol/L: 13.9042 
 
 Surface and Volume Properties
  Accessible surface: 561.947  Positive charged surface: 297.098  Negative charged surface: 264.849  Volume: 329.875
  Hydrophobic surface: 534.956  Hydrophilic surface: 26.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01120541
COMGENEX-ZINC00201208