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CHEMSTAR-ZINC04016989

 MMsINC code: MMs01087830
Type: Neutral
Formula: C15H11N3O5
SMILES:   O1N=C(C([N+](=O)[O-])C1c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C15H11N3O5/c19-17(20)12-8-6-11(7-9-12)15-14(18(21)22)13(16-23-15)10-4-2-1-3-5-10/h1-9,14-15H/t14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.269 g/mol  logS: -5.38502  SlogP: 2.8112  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129342  Sterimol/B1: 3.35909  Sterimol/B2: 3.49624  Sterimol/B3: 4.67926
  Sterimol/B4: 6.83772  Sterimol/L: 14.6767 
 
 Surface and Volume Properties
  Accessible surface: 514.393  Positive charged surface: 186.197  Negative charged surface: 328.196  Volume: 266
  Hydrophobic surface: 327.468  Hydrophilic surface: 186.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.