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ASINEX-ZINC04071054

MMsINC code: MMs00301952

Type: Neutral
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)=48.6414 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: 0.000635773  Sterimol/B1: 2.16096  Sterimol/B2: 2.18251  Sterimol/B3: 4.71431
  Sterimol/B4: 4.92566  Sterimol/L: 13.9416 
 
 Surface and Volume Properties
  Accessible surface: 446.522  Positive charged surface: 195.232  Negative charged surface: 251.29  Volume: 218
  Hydrophobic surface: 228.4  Hydrophilic surface: 218.122
 
 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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Ions/Tautomers related molecules


MMs00301953
ASINEX-ZINC04071054