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ASINEX-ZINC01402305

MMsINC code: MMs00253475

Type: Neutral
Formula: C7H5N3O2
SMILES:   OC(=O)c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C7H5N3O2/c11-6(12)5-4-10-3-1-2-8-7(10)9-5/h1-4H,(H,11,12)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=38.4889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -1.18542  SlogP: 0.7679  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68793e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09764  Sterimol/B3: 3.35622
  Sterimol/B4: 3.81566  Sterimol/L: 11.4253 
 
 Surface and Volume Properties
  Accessible surface: 330.014  Positive charged surface: 184.781  Negative charged surface: 145.233  Volume: 138.75
  Hydrophobic surface: 130.733  Hydrophilic surface: 199.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00253476
ASINEX-ZINC01402305