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NANOSIN-ZINC01515568

 MMsINC code: MMs02198513
Type: Neutral
Formula: C21H16N2O4
SMILES:   O1C(=N\C(=C\c2cc(OC)ccc2)\C1=O)c1c(noc1C)-c1ccccc1
InChI:   InChI=1/C21H16N2O4/c1-13-18(19(23-27-13)15-8-4-3-5-9-15)20-22-17(21(24)26-20)12-14-7-6-10-16(11-14)25-2/h3-12H,1-2H3/b17-12-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.369 g/mol  logS: -6.46231  SlogP: 4.00312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1781  Sterimol/B1: 2.09393  Sterimol/B2: 3.15247  Sterimol/B3: 6.61252
  Sterimol/B4: 10.0035  Sterimol/L: 15.6398 
 
 Surface and Volume Properties
  Accessible surface: 622.507  Positive charged surface: 336.689  Negative charged surface: 285.817  Volume: 334.75
  Hydrophobic surface: 521.329  Hydrophilic surface: 101.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.