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CHEMDIV-ZINC00148668

 MMsINC code: MMs00834865
Type: Tautomer
Formula: C19H14N4
SMILES:   n12c(nc3c1cccc3)-c1c(NC2c2ncccc2)cccc1
InChI:   InChI=1/C19H14N4/c1-2-8-14-13(7-1)18-22-15-9-3-4-11-17(15)23(18)19(21-14)16-10-5-6-12-20-16/h1-12,19,21H/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.349 g/mol  logS: -4.87296  SlogP: 4.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187729  Sterimol/B1: 2.43455  Sterimol/B2: 3.63961  Sterimol/B3: 4.44739
  Sterimol/B4: 8.96234  Sterimol/L: 13.7049 
 
 Surface and Volume Properties
  Accessible surface: 523.745  Positive charged surface: 314.017  Negative charged surface: 209.729  Volume: 290.875
  Hydrophobic surface: 478.673  Hydrophilic surface: 45.072
 
 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: 1
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Parent related molecule:


MMs00834864
CHEMDIV-ZINC00148668