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ASINEX-ZINC04384809

 MMsINC code: MMs00329562
Type: Neutral
Formula: C22H16N4O4
SMILES:   O=C1C2=C(NC=3N=C(NC(=O)C=3C2c2ccc(cc2)C(OC)=O)N)c2c1cccc2
InChI:   InChI=1/C22H16N4O4/c1-30-21(29)11-8-6-10(7-9-11)14-15-17(12-4-2-3-5-13(12)18(15)27)24-19-16(14)20(28)26-22(23)25-19/h2-9,14H,1H3,(H4,23,24,25,26,28)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=37.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.394 g/mol  logS: -5.78221  SlogP: 1.4237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170431  Sterimol/B1: 2.56021  Sterimol/B2: 4.48984  Sterimol/B3: 6.13204
  Sterimol/B4: 9.42984  Sterimol/L: 15.7097 
 
 Surface and Volume Properties
  Accessible surface: 629.236  Positive charged surface: 406.385  Negative charged surface: 222.851  Volume: 352.875
  Hydrophobic surface: 376.695  Hydrophilic surface: 252.541
 
 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.