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CHEMBRIDGE-ZINC02790496

 MMsINC code: MMs00716639
Type: Neutral
Formula: C11H12N4O6
SMILES:   O1CCN(NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1
InChI:   InChI=1/C11H12N4O6/c16-11(12-13-3-5-21-6-4-13)9-2-1-8(14(17)18)7-10(9)15(19)20/h1-2,7H,3-6H2,(H,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.239 g/mol  logS: -3.17582  SlogP: 0.48  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745611  Sterimol/B1: 2.53086  Sterimol/B2: 3.54756  Sterimol/B3: 3.58933
  Sterimol/B4: 6.67676  Sterimol/L: 15.0274 
 
 Surface and Volume Properties
  Accessible surface: 488.49  Positive charged surface: 263.022  Negative charged surface: 225.468  Volume: 239.875
  Hydrophobic surface: 294.714  Hydrophilic surface: 193.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.