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PUBCHEM-ZINC03122957

MMsINC code: MMs02997027

Type: Neutral
Formula: C19H17N3O5
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N\C(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C19H17N3O5/c1-27-19(24)16(9-13-11-20-15-7-3-2-6-14(13)15)21-10-12-5-4-8-17(18(12)23)22(25)26/h2-8,10-11,16,20,23H,9H2,1H3/b21-10+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=112.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.361 g/mol  logS: -4.44148  SlogP: 2.98487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149554  Sterimol/B1: 1.969  Sterimol/B2: 3.71277  Sterimol/B3: 4.44506
  Sterimol/B4: 11.156  Sterimol/L: 15.3579 
 
 Surface and Volume Properties
  Accessible surface: 614.899  Positive charged surface: 366.718  Negative charged surface: 244.864  Volume: 333.375
  Hydrophobic surface: 439.617  Hydrophilic surface: 175.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.