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KEYORGANICS-ZINC04054417

 MMsINC code: MMs02120214
Type: Neutral
Formula: C16H16N4O5
SMILES:   O1CCN(CC1)c1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChI:   InChI=1/C16H16N4O5/c21-19(22)14-5-6-15(16(11-14)20(23)24)17-12-1-3-13(4-2-12)18-7-9-25-10-8-18/h1-6,11,17H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.327 g/mol  logS: -4.80455  SlogP: 3.0832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837959  Sterimol/B1: 2.54617  Sterimol/B2: 3.30387  Sterimol/B3: 5.47887
  Sterimol/B4: 6.82913  Sterimol/L: 16.3759 
 
 Surface and Volume Properties
  Accessible surface: 547.956  Positive charged surface: 305.772  Negative charged surface: 242.184  Volume: 296.5
  Hydrophobic surface: 359.487  Hydrophilic surface: 188.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.