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ASINEX-ZINC04071054

 MMsINC code: MMs00301953
Type: Tautomer
Formula: C12H9N3O4
SMILES:   O=C1NC(=O)NC(\C=C/c2ccccc2)=C1[N+](=O)[O-]
InChI:   InChI=1/C12H9N3O4/c16-11-10(15(18)19)9(13-12(17)14-11)7-6-8-4-2-1-3-5-8/h1-7H,(H2,13,14,16,17)/b7-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.221 g/mol  logS: -3.81183  SlogP: 1.0275  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103165  Sterimol/B1: 2.99144  Sterimol/B2: 3.46212  Sterimol/B3: 3.50915
  Sterimol/B4: 5.51693  Sterimol/L: 12.5625 
 
 Surface and Volume Properties
  Accessible surface: 412.459  Positive charged surface: 195.017  Negative charged surface: 217.443  Volume: 214.875
  Hydrophobic surface: 222.077  Hydrophilic surface: 190.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00301952
ASINEX-ZINC04071054