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ASINEX-ZINC04385064

 MMsINC code: MMs00329770
Type: Neutral
Formula: C17H18N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)COC)-c1ccc(cc1)C
InChI:   InChI=1/C17H18N4O3/c1-12-5-7-13(8-6-12)16-19-17(18-10-14-4-3-9-24-14)21(20-16)15(22)11-23-2/h3-9H,10-11H2,1-2H3,(H,18,19,20)

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Potential Energy
Epot(MMFF94)=79.1733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -5.48459  SlogP: 3.01162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025968  Sterimol/B1: 3.04586  Sterimol/B2: 3.38989  Sterimol/B3: 3.45702
  Sterimol/B4: 9.62207  Sterimol/L: 17.1741 
 
 Surface and Volume Properties
  Accessible surface: 623.726  Positive charged surface: 394.43  Negative charged surface: 229.296  Volume: 312.625
  Hydrophobic surface: 523.35  Hydrophilic surface: 100.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.