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PUBCHEM-ZINC05930710

 MMsINC code: MMs03449330
Type: Neutral
Formula: C21H18N6O
SMILES:   O(c1c(cc(cc1C)C#N)C)c1nc(ncc1NC)Nc1ccc(cc1)C#N
InChI:   InChI=1/C21H18N6O/c1-13-8-16(11-23)9-14(2)19(13)28-20-18(24-3)12-25-21(27-20)26-17-6-4-15(10-22)5-7-17/h4-9,12,24H,1-3H3,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.416 g/mol  logS: -5.42303  SlogP: 4.41441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144302  Sterimol/B1: 2.20567  Sterimol/B2: 6.5779  Sterimol/B3: 7.24278
  Sterimol/B4: 7.2769  Sterimol/L: 17.8155 
 
 Surface and Volume Properties
  Accessible surface: 662.173  Positive charged surface: 422.904  Negative charged surface: 239.269  Volume: 357.75
  Hydrophobic surface: 454.026  Hydrophilic surface: 208.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.