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MAYBRIDGE-ZINC01045992

 MMsINC code: MMs02156278
Type: Neutral
Formula: C17H16N4O3
SMILES:   o1c(nnc1Nc1ccc(cc1)C(C)C)-c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H16N4O3/c1-11(2)12-7-9-13(10-8-12)18-17-20-19-16(24-17)14-5-3-4-6-15(14)21(22)23/h3-11H,1-2H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=96.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.34 g/mol  logS: -7.86856  SlogP: 4.5118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407842  Sterimol/B1: 2.94406  Sterimol/B2: 3.11237  Sterimol/B3: 4.55552
  Sterimol/B4: 5.90779  Sterimol/L: 18.5808 
 
 Surface and Volume Properties
  Accessible surface: 567.586  Positive charged surface: 307.862  Negative charged surface: 259.723  Volume: 298.125
  Hydrophobic surface: 389.28  Hydrophilic surface: 178.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.