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OAKWOOD-ZINC01456421

 MMsINC code: MMs02543195
Type: Neutral
Formula: C21H17N5
SMILES:   [nH]1c2cc(N)ccc2nc1-c1cc2nc([nH]c2cc1)Cc1ccccc1
InChI:   InChI=1/C21H17N5/c22-15-7-9-17-19(12-15)26-21(25-17)14-6-8-16-18(11-14)24-20(23-16)10-13-4-2-1-3-5-13/h1-9,11-12H,10,22H2,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.402 g/mol  logS: -6.26557  SlogP: 4.27917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333936  Sterimol/B1: 2.67311  Sterimol/B2: 3.02013  Sterimol/B3: 4.79162
  Sterimol/B4: 7.73137  Sterimol/L: 18.609 
 
 Surface and Volume Properties
  Accessible surface: 618.077  Positive charged surface: 377.974  Negative charged surface: 240.103  Volume: 331.25
  Hydrophobic surface: 482.231  Hydrophilic surface: 135.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Ions/Tautomers related molecules


MMs02543196
OAKWOOD-ZINC01456421