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CHEMBRIDGE-ZINC02838973

 MMsINC code: MMs00723752
Type: Neutral
Formula: C17H15N3O4
SMILES:   o1nc(nc1CCCOc1ccccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H15N3O4/c21-20(22)14-10-8-13(9-11-14)17-18-16(24-19-17)7-4-12-23-15-5-2-1-3-6-15/h1-3,5-6,8-11H,4,7,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.324 g/mol  logS: -6.05548  SlogP: 3.65637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331175  Sterimol/B1: 3.16456  Sterimol/B2: 3.47368  Sterimol/B3: 3.73582
  Sterimol/B4: 4.76386  Sterimol/L: 21.0261 
 
 Surface and Volume Properties
  Accessible surface: 599.596  Positive charged surface: 303.512  Negative charged surface: 296.084  Volume: 297.75
  Hydrophobic surface: 461.616  Hydrophilic surface: 137.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.