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CHEMBRIDGE-ZINC04247163

 MMsINC code: MMs00766501
Type: Neutral
Formula: C12H16N4O5
SMILES:   O1CCN(CC1)CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N4O5/c17-15(18)10-1-2-11(12(9-10)16(19)20)13-3-4-14-5-7-21-8-6-14/h1-2,9,13H,3-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.283 g/mol  logS: -2.95117  SlogP: 1.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037712  Sterimol/B1: 2.69902  Sterimol/B2: 2.84997  Sterimol/B3: 3.62301
  Sterimol/B4: 6.75173  Sterimol/L: 16.3645 
 
 Surface and Volume Properties
  Accessible surface: 512.454  Positive charged surface: 302.004  Negative charged surface: 210.45  Volume: 254.25
  Hydrophobic surface: 332.352  Hydrophilic surface: 180.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00766502
CHEMBRIDGE-ZINC04247163