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ASINEX-ZINC00124168

 MMsINC code: MMs00079026
Type: Neutral
Formula: C19H14N2O3
SMILES:   O=C1Nc2c(c3c(cc2)cccc3)C(C1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C19H14N2O3/c22-18-11-16(13-5-3-6-14(10-13)21(23)24)19-15-7-2-1-4-12(15)8-9-17(19)20-18/h1-10,16H,11H2,(H,20,22)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=96.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.332 g/mol  logS: -5.96333  SlogP: 4.2221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21766  Sterimol/B1: 2.58852  Sterimol/B2: 3.68547  Sterimol/B3: 4.44995
  Sterimol/B4: 8.25432  Sterimol/L: 12.8794 
 
 Surface and Volume Properties
  Accessible surface: 517.254  Positive charged surface: 233.569  Negative charged surface: 273.997  Volume: 288.125
  Hydrophobic surface: 371.622  Hydrophilic surface: 145.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.