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IBS-ZINC02266754

 MMsINC code: MMs01819098
Type: Neutral
Formula: C19H17N3O4
SMILES:   o1c2CCCCc2c2c1cc([N+](=O)[O-])c(O)c2\C=N\c1ncc(cc1)C
InChI:   InChI=1/C19H17N3O4/c1-11-6-7-17(20-9-11)21-10-13-18-12-4-2-3-5-15(12)26-16(18)8-14(19(13)23)22(24)25/h6-10,23H,2-5H2,1H3/b21-10+

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Potential Energy
Epot(MMFF94)=85.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.362 g/mol  logS: -5.48563  SlogP: 4.37936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173781  Sterimol/B1: 2.95862  Sterimol/B2: 2.95999  Sterimol/B3: 4.16144
  Sterimol/B4: 8.86693  Sterimol/L: 15.5145 
 
 Surface and Volume Properties
  Accessible surface: 587.225  Positive charged surface: 373.92  Negative charged surface: 207.743  Volume: 320.125
  Hydrophobic surface: 443.399  Hydrophilic surface: 143.826
 
 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.