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PUBCHEM-ZINC06416212

 MMsINC code: MMs03717291
Type: Ionized
Formula: C10H7N3O4-2
SMILES:   O=C([O-])c1cc2nn(nc2cc1)C(C(=O)[O-])C
InChI:   InChI=1/C10H9N3O4/c1-5(9(14)15)13-11-7-3-2-6(10(16)17)4-8(7)12-13/h2-5H,1H3,(H,14,15)(H,16,17)/p-2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.183 g/mol  logS: -1.86402  SlogP: -1.7988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0807049  Sterimol/B1: 2.20783  Sterimol/B2: 3.48526  Sterimol/B3: 4.58618
  Sterimol/B4: 5.45553  Sterimol/L: 13.1383 
 
 Surface and Volume Properties
  Accessible surface: 416.173  Positive charged surface: 179.621  Negative charged surface: 236.552  Volume: 194.375
  Hydrophobic surface: 180.741  Hydrophilic surface: 235.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs03717290
PUBCHEM-ZINC06416212