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PUBCHEM-ZINC05701399

 MMsINC code: MMs03353476
Type: Ionized
Formula: C15H10N3O4-
SMILES:   O1N2C(=NC(=O)/C(=C/c3ccc(cc3)C(=O)[O-])/C2=N)C=C1C
InChI:   InChI=1/C15H11N3O4/c1-8-6-12-17-14(19)11(13(16)18(12)22-8)7-9-2-4-10(5-3-9)15(20)21/h2-7,16H,1H3,(H,20,21)/p-1/b11-7-,16-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.262 g/mol  logS: -4.24962  SlogP: 0.50047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316035  Sterimol/B1: 2.64385  Sterimol/B2: 3.35761  Sterimol/B3: 3.66285
  Sterimol/B4: 4.40491  Sterimol/L: 17.2769 
 
 Surface and Volume Properties
  Accessible surface: 510.03  Positive charged surface: 243.456  Negative charged surface: 266.574  Volume: 258.25
  Hydrophobic surface: 299.425  Hydrophilic surface: 210.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03353475
PUBCHEM-ZINC05701399