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IBS-ZINC02349710

 MMsINC code: MMs01839945
Type: Neutral
Formula: C20H15N5O2
SMILES:   Oc1cc(ccc1O)-c1c2c(nc(N)c1C#N)n(nc2C)-c1ccccc1
InChI:   InChI=1/C20H15N5O2/c1-11-17-18(12-7-8-15(26)16(27)9-12)14(10-21)19(22)23-20(17)25(24-11)13-5-3-2-4-6-13/h2-9,26-27H,1H3,(H2,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.373 g/mol  logS: -5.76333  SlogP: 3.261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629535  Sterimol/B1: 2.43312  Sterimol/B2: 3.58785  Sterimol/B3: 4.04542
  Sterimol/B4: 8.39053  Sterimol/L: 17.2143 
 
 Surface and Volume Properties
  Accessible surface: 585.603  Positive charged surface: 338.622  Negative charged surface: 242.245  Volume: 329.375
  Hydrophobic surface: 350.226  Hydrophilic surface: 235.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.