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PUBCHEM-ZINC05775005

 MMsINC code: MMs03382573
Type: Neutral
Formula: C15H11N3O5
SMILES:   O1N=C(C([N+](=O)[O-])C1c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H11N3O5/c19-17(20)12-8-6-10(7-9-12)13-14(18(21)22)15(23-16-13)11-4-2-1-3-5-11/h1-9,14-15H/t14-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1288 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: 0.0646651  Sterimol/B1: 3.00353  Sterimol/B2: 3.48587  Sterimol/B3: 4.17928
  Sterimol/B4: 4.3777  Sterimol/L: 16.6589 
 
 Surface and Volume Properties
  Accessible surface: 504.203  Positive charged surface: 200.008  Negative charged surface: 304.196  Volume: 263.625
  Hydrophobic surface: 329.35  Hydrophilic surface: 174.853
 
 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.