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CHEMDIV-ZINC06732733

 MMsINC code: MMs01004238
Type: Tautomer
Formula: C19H20N4
SMILES:   [nH]1c2c(nc1CC)cc(cc2)Cc1cc2nc([nH]c2cc1)CC
InChI:   InChI=1/C19H20N4/c1-3-18-20-14-7-5-12(10-16(14)22-18)9-13-6-8-15-17(11-13)23-19(4-2)21-15/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.397 g/mol  logS: -4.72878  SlogP: 4.15471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852344  Sterimol/B1: 3.26004  Sterimol/B2: 3.85583  Sterimol/B3: 5.18794
  Sterimol/B4: 5.57902  Sterimol/L: 19.1916 
 
 Surface and Volume Properties
  Accessible surface: 589.403  Positive charged surface: 416.564  Negative charged surface: 172.839  Volume: 309.5
  Hydrophobic surface: 455.931  Hydrophilic surface: 133.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01004237
CHEMDIV-ZINC06732733