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ALFAAESAR-ZINC03793698

 MMsINC code: MMs00024270
Type: Neutral
Formula: C14H12N5O4+
SMILES:   O(C)c1cc([N+]#N)c(OC)cc1N=Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H12N5O4/c1-22-13-8-12(14(23-2)7-11(13)16-15)18-17-9-3-5-10(6-4-9)19(20)21/h3-8H,1-2H3/q+1/b18-17+

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Potential Energy
Epot(MMFF94)=108.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.281 g/mol  logS: -4.20929  SlogP: 4.51198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00641633  Sterimol/B1: 2.37467  Sterimol/B2: 2.37672  Sterimol/B3: 2.44059
  Sterimol/B4: 9.71261  Sterimol/L: 17.3349 
 
 Surface and Volume Properties
  Accessible surface: 559.522  Positive charged surface: 310.706  Negative charged surface: 248.816  Volume: 273.375
  Hydrophobic surface: 400.694  Hydrophilic surface: 158.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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: 0
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Ions/Tautomers related molecules: no related molecules available.