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PUBCHEM-ZINC06116367

 MMsINC code: MMs03545308
Type: Ionized
Formula: C8H7N3O2
SMILES:   O=C([O-])C(N[N+]#N)c1ccccc1
InChI:   InChI=1/C8H7N3O2/c9-11-10-7(8(12)13)6-4-2-1-3-5-6/h1-5,7,10H/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.44484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -1.32312  SlogP: -0.06922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.131584  Sterimol/B1: 2.89728  Sterimol/B2: 3.58019  Sterimol/B3: 3.86895
  Sterimol/B4: 4.31509  Sterimol/L: 11.6099 
 
 Surface and Volume Properties
  Accessible surface: 357.325  Positive charged surface: 149.312  Negative charged surface: 208.013  Volume: 157.25
  Hydrophobic surface: 194.711  Hydrophilic surface: 162.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03545307
PUBCHEM-ZINC06116367