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CHEMBLOCK-ZINC04623586

 MMsINC code: MMs00563859
Type: Tautomer
Formula: C20H17N5
SMILES:   n1c2N(CCc2c(N)c2c1n(nc2)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H17N5/c21-18-16-11-12-24(14-7-3-1-4-8-14)19(16)23-20-17(18)13-22-25(20)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,21,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.391 g/mol  logS: -5.33167  SlogP: 3.69687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274041  Sterimol/B1: 2.75066  Sterimol/B2: 2.76082  Sterimol/B3: 4.96314
  Sterimol/B4: 8.36152  Sterimol/L: 13.3856 
 
 Surface and Volume Properties
  Accessible surface: 547.623  Positive charged surface: 339.933  Negative charged surface: 201.946  Volume: 316.375
  Hydrophobic surface: 468.299  Hydrophilic surface: 79.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00563858
CHEMBLOCK-ZINC04623586