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ASINEX-ZINC00284464

 MMsINC code: MMs00108317
Type: Ionized
Formula: C13H7N2O4-
SMILES:   O=C1N(N)C(=O)c2c3c1ccc(c3ccc2)C(=O)[O-]
InChI:   InChI=1/C13H8N2O4/c14-15-11(16)8-3-1-2-6-7(13(18)19)4-5-9(10(6)8)12(15)17/h1-5H,14H2,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.209 g/mol  logS: -4.12838  SlogP: -0.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890561  Sterimol/B1: 2.34958  Sterimol/B2: 2.49938  Sterimol/B3: 2.77987
  Sterimol/B4: 7.55826  Sterimol/L: 12.4582 
 
 Surface and Volume Properties
  Accessible surface: 407.523  Positive charged surface: 177.508  Negative charged surface: 219.091  Volume: 213.625
  Hydrophobic surface: 189.23  Hydrophilic surface: 218.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00108316
ASINEX-ZINC00284464