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CHEMDIV-ZINC00521432

 MMsINC code: MMs00854433
Type: Tautomer
Formula: C20H16N4
SMILES:   n12c(nc3c1cccc3)-c1c(N(C)C2c2ccncc2)cccc1
InChI:   InChI=1/C20H16N4/c1-23-17-8-4-2-6-15(17)19-22-16-7-3-5-9-18(16)24(19)20(23)14-10-12-21-13-11-14/h2-13,20H,1H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.376 g/mol  logS: -4.85099  SlogP: 4.1905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113521  Sterimol/B1: 2.33033  Sterimol/B2: 3.7129  Sterimol/B3: 5.05515
  Sterimol/B4: 7.8687  Sterimol/L: 13.2535 
 
 Surface and Volume Properties
  Accessible surface: 518.011  Positive charged surface: 339.018  Negative charged surface: 178.992  Volume: 301.875
  Hydrophobic surface: 478.088  Hydrophilic surface: 39.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00854432
CHEMDIV-ZINC00521432