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PUBCHEM-ZINC05784702

 MMsINC code: MMs03384947
Type: Neutral
Formula: C12H8ClN3O5
SMILES:   ClC=1C=CC(=O)/C(=N/c2ccc(N(O)O)cc2[N+](=O)[O-])/C=1
InChI:   InChI=1/C12H8ClN3O5/c13-7-1-4-12(17)10(5-7)14-9-3-2-8(15(18)19)6-11(9)16(20)21/h1-6,18-19H/b14-10+

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Potential Energy
Epot(MMFF94)=106.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.665 g/mol  logS: -4.28107  SlogP: 2.6226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.056332  Sterimol/B1: 2.29078  Sterimol/B2: 3.88402  Sterimol/B3: 4.65928
  Sterimol/B4: 6.46697  Sterimol/L: 14.2431 
 
 Surface and Volume Properties
  Accessible surface: 485.307  Positive charged surface: 187.002  Negative charged surface: 298.304  Volume: 240.75
  Hydrophobic surface: 262.364  Hydrophilic surface: 222.943
 
 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.