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PUBCHEM-ZINC05784704

 MMsINC code: MMs03384948
Type: Neutral
Formula: C12H9N3O5
SMILES:   O=C/1C=CC=C\C\1=N/c1ccc(N(O)O)cc1[N+](=O)[O-]
InChI:   InChI=1/C12H9N3O5/c16-12-4-2-1-3-10(12)13-9-6-5-8(14(17)18)7-11(9)15(19)20/h1-7,17-18H/b13-10+

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Potential Energy
Epot(MMFF94)=109.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.22 g/mol  logS: -3.45024  SlogP: 1.9472  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.052186  Sterimol/B1: 2.3588  Sterimol/B2: 2.73694  Sterimol/B3: 3.79556
  Sterimol/B4: 6.52102  Sterimol/L: 14.2482 
 
 Surface and Volume Properties
  Accessible surface: 461.633  Positive charged surface: 209.396  Negative charged surface: 252.237  Volume: 226.5
  Hydrophobic surface: 238.687  Hydrophilic surface: 222.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.