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CHEMDIV-ZINC00543125

 MMsINC code: MMs00855069
Type: Tautomer
Formula: C20H16N4
SMILES:   n12c(nc3c1cccc3)-c1c(NC2(C)c2ccncc2)cccc1
InChI:   InChI=1/C20H16N4/c1-20(14-10-12-21-13-11-14)23-16-7-3-2-6-15(16)19-22-17-8-4-5-9-18(17)24(19)20/h2-13,23H,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.376 g/mol  logS: -5.22248  SlogP: 4.5563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220387  Sterimol/B1: 2.22316  Sterimol/B2: 4.16805  Sterimol/B3: 6.40385
  Sterimol/B4: 6.54584  Sterimol/L: 13.7515 
 
 Surface and Volume Properties
  Accessible surface: 521.721  Positive charged surface: 330.163  Negative charged surface: 191.558  Volume: 304.125
  Hydrophobic surface: 457.626  Hydrophilic surface: 64.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Parent related molecule:


MMs00855068
CHEMDIV-ZINC00543125