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CHEMDIV-ZINC00203638

 MMsINC code: MMs00838975
Type: Tautomer
Formula: C19H14N4
SMILES:   n12c(nc3c1cccc3)-c1c(NC2c2ccncc2)cccc1
InChI:   InChI=1/C19H14N4/c1-2-6-15-14(5-1)19-22-16-7-3-4-8-17(16)23(19)18(21-15)13-9-11-20-12-10-13/h1-12,18,21H/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.349 g/mol  logS: -4.72004  SlogP: 4.1662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149923  Sterimol/B1: 2.66458  Sterimol/B2: 3.36466  Sterimol/B3: 4.36398
  Sterimol/B4: 8.47666  Sterimol/L: 13.6774 
 
 Surface and Volume Properties
  Accessible surface: 513.335  Positive charged surface: 320.246  Negative charged surface: 193.089  Volume: 288.875
  Hydrophobic surface: 451.029  Hydrophilic surface: 62.306
 
 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:


MMs00838974
CHEMDIV-ZINC00203638