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ALFAAESAR-ZINC03843105

 MMsINC code: MMs00024320
Type: Neutral
Formula: C13H10N4O5
SMILES:   O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.246 g/mol  logS: -4.83251  SlogP: 3.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358934  Sterimol/B1: 2.15312  Sterimol/B2: 3.66969  Sterimol/B3: 3.77614
  Sterimol/B4: 4.1353  Sterimol/L: 17.6824 
 
 Surface and Volume Properties
  Accessible surface: 500.279  Positive charged surface: 210.87  Negative charged surface: 289.409  Volume: 247.5
  Hydrophobic surface: 278.587  Hydrophilic surface: 221.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.