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CHEMBLOCK-ZINC00720797

 MMsINC code: MMs00509061
Type: Neutral
Formula: C20H17N5O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cc(OCC)c(O)cc1)-c1cccnc1
InChI:   InChI=1/C20H17N5O3/c1-2-27-15-8-11(5-6-14(15)26)16-13(9-21)19(22)28-20-17(16)18(24-25-20)12-4-3-7-23-10-12/h3-8,10,16,26H,2,22H2,1H3,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.388 g/mol  logS: -4.18743  SlogP: 2.79418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233072  Sterimol/B1: 3.63194  Sterimol/B2: 3.648  Sterimol/B3: 5.71115
  Sterimol/B4: 7.50638  Sterimol/L: 13.9373 
 
 Surface and Volume Properties
  Accessible surface: 593.08  Positive charged surface: 376.85  Negative charged surface: 216.23  Volume: 340.75
  Hydrophobic surface: 324.378  Hydrophilic surface: 268.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.