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ASINEX-ZINC00863713

 MMsINC code: MMs00198490
Type: Neutral
Formula: C22H17N3O3
SMILES:   Oc1ccc(NC(=O)CN2N=C(c3c(cccc3)C2=O)c2ccccc2)cc1
InChI:   InChI=1/C22H17N3O3/c26-17-12-10-16(11-13-17)23-20(27)14-25-22(28)19-9-5-4-8-18(19)21(24-25)15-6-2-1-3-7-15/h1-13,26H,14H2,(H,23,27)

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Potential Energy
Epot(MMFF94)=137.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.396 g/mol  logS: -5.48784  SlogP: 3.2391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781941  Sterimol/B1: 2.45455  Sterimol/B2: 3.97945  Sterimol/B3: 4.00299
  Sterimol/B4: 9.60367  Sterimol/L: 16.8037 
 
 Surface and Volume Properties
  Accessible surface: 628.664  Positive charged surface: 361.962  Negative charged surface: 266.703  Volume: 346.25
  Hydrophobic surface: 491.472  Hydrophilic surface: 137.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.