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ASINEX-ZINC04214729

 MMsINC code: MMs00318126
Type: Neutral
Formula: C18H16N6O2
SMILES:   O(CC)c1ccc(cc1)-c1nn(nn1)CC=1NC(=O)c2c(N=1)cccc2
InChI:   InChI=1/C18H16N6O2/c1-2-26-13-9-7-12(8-10-13)17-21-23-24(22-17)11-16-19-15-6-4-3-5-14(15)18(25)20-16/h3-10H,2,11H2,1H3,(H,19,20,25)

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Potential Energy
Epot(MMFF94)=71.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.366 g/mol  logS: -4.89363  SlogP: 2.4788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655584  Sterimol/B1: 2.62097  Sterimol/B2: 3.98457  Sterimol/B3: 5.09911
  Sterimol/B4: 6.37005  Sterimol/L: 18.1827 
 
 Surface and Volume Properties
  Accessible surface: 618.386  Positive charged surface: 364.926  Negative charged surface: 253.461  Volume: 320.625
  Hydrophobic surface: 451.116  Hydrophilic surface: 167.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.