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NANOSIN-ZINC00197923

 MMsINC code: MMs02190703
Type: Neutral
Formula: C18H14N2O4
SMILES:   O1C(=N\C(=C\Nc2ccc(cc2)C(OC)=O)\C1=O)c1ccccc1
InChI:   InChI=1/C18H14N2O4/c1-23-17(21)13-7-9-14(10-8-13)19-11-15-18(22)24-16(20-15)12-5-3-2-4-6-12/h2-11,19H,1H3/b15-11+

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Potential Energy
Epot(MMFF94)=100.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.32 g/mol  logS: -5.02839  SlogP: 2.7301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00148341  Sterimol/B1: 2.3751  Sterimol/B2: 2.37529  Sterimol/B3: 2.94162
  Sterimol/B4: 6.44976  Sterimol/L: 20.059 
 
 Surface and Volume Properties
  Accessible surface: 581.656  Positive charged surface: 337.026  Negative charged surface: 244.629  Volume: 300.625
  Hydrophobic surface: 455.129  Hydrophilic surface: 126.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.