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CHEMBRIDGE-ZINC00458408

 MMsINC code: MMs00621968
Type: Neutral
Formula: C17H15N3O3
SMILES:   o1nc(nc1CCCc1ccccc1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H15N3O3/c21-20(22)15-11-9-14(10-12-15)17-18-16(23-19-17)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2

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Potential Energy
Epot(MMFF94)=85.7027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.325 g/mol  logS: -6.35358  SlogP: 3.82004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056622  Sterimol/B1: 2.65961  Sterimol/B2: 3.04211  Sterimol/B3: 4.78871
  Sterimol/B4: 5.85088  Sterimol/L: 18.3366 
 
 Surface and Volume Properties
  Accessible surface: 578.054  Positive charged surface: 287.358  Negative charged surface: 290.696  Volume: 288.125
  Hydrophobic surface: 447.056  Hydrophilic surface: 130.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.