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NCID-ZINC05493508

 MMsINC code: MMs02466954
Type: Neutral
Formula: C9H9N3O5
SMILES:   O(CC)C(=O)N=[N+]([O-])c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9N3O5/c1-2-17-9(13)10-11(14)7-3-5-8(6-4-7)12(15)16/h3-6H,2H2,1H3/b11-10-

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Potential Energy
Epot(MMFF94)=58.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.187 g/mol  logS: -3.36868  SlogP: 2.3453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00785276  Sterimol/B1: 2.3746  Sterimol/B2: 2.37589  Sterimol/B3: 2.95895
  Sterimol/B4: 5.08521  Sterimol/L: 16.1588 
 
 Surface and Volume Properties
  Accessible surface: 441.413  Positive charged surface: 203.944  Negative charged surface: 237.469  Volume: 197.25
  Hydrophobic surface: 251.257  Hydrophilic surface: 190.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.