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ASINEX-ZINC04892331

 MMsINC code: MMs00396318
Type: Neutral
Formula: C16H16N4O3
SMILES:   O1CCN(CC1)c1ccc(N=Nc2ccccc2[N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N4O3/c21-20(22)16-4-2-1-3-15(16)18-17-13-5-7-14(8-6-13)19-9-11-23-12-10-19/h1-8H,9-12H2/b18-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -4.2868  SlogP: 3.8468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149147  Sterimol/B1: 2.77538  Sterimol/B2: 2.81423  Sterimol/B3: 3.17535
  Sterimol/B4: 6.69385  Sterimol/L: 17.1917 
 
 Surface and Volume Properties
  Accessible surface: 545.489  Positive charged surface: 321.087  Negative charged surface: 224.403  Volume: 286.5
  Hydrophobic surface: 449.268  Hydrophilic surface: 96.221
 
 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.