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MAYBRIDGE-ZINC04342895

 MMsINC code: MMs02169276
Type: Neutral
Formula: C11H11N3O6
SMILES:   O1C/C(=N\Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])/CCC1
InChI:   InChI=1/C11H11N3O6/c15-13(16)9-3-4-11(10(6-9)14(17)18)20-12-8-2-1-5-19-7-8/h3-4,6H,1-2,5,7H2/b12-8-

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Potential Energy
Epot(MMFF94)=87.2193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.224 g/mol  logS: -3.8374  SlogP: 2.0482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712671  Sterimol/B1: 2.51495  Sterimol/B2: 3.46473  Sterimol/B3: 3.72139
  Sterimol/B4: 6.46442  Sterimol/L: 14.9781 
 
 Surface and Volume Properties
  Accessible surface: 474.667  Positive charged surface: 251.865  Negative charged surface: 222.803  Volume: 228.75
  Hydrophobic surface: 304.5  Hydrophilic surface: 170.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.