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PUBCHEM-ZINC05839974

 MMsINC code: MMs03410194
Type: Ionized
Formula: C7H5N3O2
SMILES:   O=C([O-])c1ccc(N[N+]#N)cc1
InChI:   InChI=1/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4,9H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -1.35264  SlogP: 0.23008  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.37891e-08  Sterimol/B1: 2.09713  Sterimol/B2: 2.09741  Sterimol/B3: 2.65571
  Sterimol/B4: 4.87535  Sterimol/L: 11.7833 
 
 Surface and Volume Properties
  Accessible surface: 331.656  Positive charged surface: 131.139  Negative charged surface: 200.517  Volume: 140.25
  Hydrophobic surface: 144.359  Hydrophilic surface: 187.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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:


MMs03410193
PUBCHEM-ZINC05839974