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PUBCHEM-ZINC04114040

 MMsINC code: MMs03092241
Type: Neutral
Formula: C16H15N3O3
SMILES:   O(CCC=C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C16H15N3O3/c1-2-3-12-22-16-10-6-14(7-11-16)18-17-13-4-8-15(9-5-13)19(20)21/h2,4-11H,1,3,12H2/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.314 g/mol  logS: -4.80989  SlogP: 4.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00773845  Sterimol/B1: 2.27522  Sterimol/B2: 2.72086  Sterimol/B3: 3.19111
  Sterimol/B4: 6.07974  Sterimol/L: 20.1329 
 
 Surface and Volume Properties
  Accessible surface: 576.726  Positive charged surface: 290.133  Negative charged surface: 286.592  Volume: 284
  Hydrophobic surface: 438.038  Hydrophilic surface: 138.688
 
 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.