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ASINEX-ZINC00572935

 MMsINC code: MMs00140094
Type: Neutral
Formula: C19H20N4O2
SMILES:   O1CCCC1CNc1nc(nc2c1cccc2)Nc1cc(O)ccc1
InChI:   InChI=1/C19H20N4O2/c24-14-6-3-5-13(11-14)21-19-22-17-9-2-1-8-16(17)18(23-19)20-12-15-7-4-10-25-15/h1-3,5-6,8-9,11,15,24H,4,7,10,12H2,(H2,20,21,22,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.395 g/mol  logS: -4.79727  SlogP: 3.6699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380699  Sterimol/B1: 2.42746  Sterimol/B2: 2.55491  Sterimol/B3: 4.1347
  Sterimol/B4: 9.11657  Sterimol/L: 17.4158 
 
 Surface and Volume Properties
  Accessible surface: 610.962  Positive charged surface: 414.677  Negative charged surface: 191.095  Volume: 321.625
  Hydrophobic surface: 486.793  Hydrophilic surface: 124.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.