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IBS-ZINC05053345

 MMsINC code: MMs01919194
Type: Neutral
Formula: C16H16N6O3
SMILES:   o1cccc1CNc1nc(Nc2cc(ccc2)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C16H16N6O3/c1-10-4-2-5-11(8-10)19-15-13(22(23)24)14(17)20-16(21-15)18-9-12-6-3-7-25-12/h2-8H,9H2,1H3,(H4,17,18,19,20,21)

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Potential Energy
Epot(MMFF94)=45.0612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.343 g/mol  logS: -5.43328  SlogP: 3.49052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741206  Sterimol/B1: 2.37204  Sterimol/B2: 2.41454  Sterimol/B3: 4.86957
  Sterimol/B4: 10.2648  Sterimol/L: 14.1629 
 
 Surface and Volume Properties
  Accessible surface: 590.276  Positive charged surface: 324.209  Negative charged surface: 266.067  Volume: 307.625
  Hydrophobic surface: 382.267  Hydrophilic surface: 208.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.