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ASINEX-ZINC04538486

 MMsINC code: MMs00350270
Type: Neutral
Formula: C20H20N4O2
SMILES:   O(C(=O)c1ccc(N=Nc2c(n(nc2C)-c2ccccc2)C)cc1)CC
InChI:   InChI=1/C20H20N4O2/c1-4-26-20(25)16-10-12-17(13-11-16)21-22-19-14(2)23-24(15(19)3)18-8-6-5-7-9-18/h5-13H,4H2,1-3H3/b22-21+

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Potential Energy
Epot(MMFF94)=99.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -4.76731  SlogP: 5.08124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125616  Sterimol/B1: 2.07161  Sterimol/B2: 2.6899  Sterimol/B3: 3.02141
  Sterimol/B4: 7.78593  Sterimol/L: 20.9226 
 
 Surface and Volume Properties
  Accessible surface: 651.736  Positive charged surface: 385.292  Negative charged surface: 266.443  Volume: 345.5
  Hydrophobic surface: 569.435  Hydrophilic surface: 82.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.