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ASINEX-ZINC04502244

 MMsINC code: MMs00344038
Type: Neutral
Formula: C18H20N4O3
SMILES:   OC(=O)CCC(=O)Nc1nn(c2nc3cc(ccc3cc12)C)CCC
InChI:   InChI=1/C18H20N4O3/c1-3-8-22-18-13(10-12-5-4-11(2)9-14(12)19-18)17(21-22)20-15(23)6-7-16(24)25/h4-5,9-10H,3,6-8H2,1-2H3,(H,24,25)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=49.9563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.383 g/mol  logS: -4.66314  SlogP: 3.37262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187317  Sterimol/B1: 1.99609  Sterimol/B2: 2.44296  Sterimol/B3: 3.17568
  Sterimol/B4: 10.6303  Sterimol/L: 19.0091 
 
 Surface and Volume Properties
  Accessible surface: 629.814  Positive charged surface: 411.02  Negative charged surface: 207.945  Volume: 322.125
  Hydrophobic surface: 433.355  Hydrophilic surface: 196.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00344039
ASINEX-ZINC04502244