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CHEMSTAR-ZINC04017232

 MMsINC code: MMs01087988
Type: Ionized
Formula: C12H8N3O4-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.213 g/mol  logS: -1.01233  SlogP: -0.202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153683  Sterimol/B1: 2.71157  Sterimol/B2: 2.72821  Sterimol/B3: 2.8992
  Sterimol/B4: 5.81756  Sterimol/L: 14.9727 
 
 Surface and Volume Properties
  Accessible surface: 444.021  Positive charged surface: 248.603  Negative charged surface: 195.417  Volume: 218
  Hydrophobic surface: 253.689  Hydrophilic surface: 190.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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MMs01087987
CHEMSTAR-ZINC04017232