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ENAMINE-ZINC03178452

 MMsINC code: MMs01296664
Type: Tautomer
Formula: C27H19N5
SMILES:   n12c(nc3c1cccc3)-c1c(NC2c2n3c(nc2-c2ccccc2)C=CC=C3)cccc1
InChI:   InChI=1/C27H19N5/c1-2-10-18(11-3-1)24-25(31-17-9-8-16-23(31)30-24)27-28-20-13-5-4-12-19(20)26-29-21-14-6-7-15-22(21)32(26)27/h1-17,27-28H/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.484 g/mol  logS: -7.75712  SlogP: 6.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342995  Sterimol/B1: 2.93527  Sterimol/B2: 3.22021  Sterimol/B3: 7.2759
  Sterimol/B4: 8.38482  Sterimol/L: 15.1897 
 
 Surface and Volume Properties
  Accessible surface: 631.708  Positive charged surface: 354.448  Negative charged surface: 277.259  Volume: 396.75
  Hydrophobic surface: 591.04  Hydrophilic surface: 40.668
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01296663
ENAMINE-ZINC03178452