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CHEMSTAR-ZINC04017232

 MMsINC code: MMs01087987
Type: Neutral
Formula: C12H9N3O4
SMILES:   Oc1ccc(NC(=O)c2nccnc2C(O)=O)cc1
InChI:   InChI=1/C12H9N3O4/c16-8-3-1-7(2-4-8)15-11(17)9-10(12(18)19)14-6-5-13-9/h1-6,16H,(H,15,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=103.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.221 g/mol  logS: -0.75188  SlogP: 1.1327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784902  Sterimol/B1: 2.6188  Sterimol/B2: 3.64146  Sterimol/B3: 4.38985
  Sterimol/B4: 5.91352  Sterimol/L: 14.7267 
 
 Surface and Volume Properties
  Accessible surface: 458.837  Positive charged surface: 292.805  Negative charged surface: 166.032  Volume: 218
  Hydrophobic surface: 249.241  Hydrophilic surface: 209.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01087988
CHEMSTAR-ZINC04017232