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PUBCHEM-ZINC06714498

 MMsINC code: MMs03848168
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1NC)C#N
InChI:   InChI=1/C8H7N3O2/c1-10-7-3-2-6(5-9)4-8(7)11(12)13/h2-4,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -2.3225  SlogP: 1.50818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235211  Sterimol/B1: 2.41073  Sterimol/B2: 2.44466  Sterimol/B3: 3.21285
  Sterimol/B4: 5.98715  Sterimol/L: 12.017 
 
 Surface and Volume Properties
  Accessible surface: 357.146  Positive charged surface: 187.162  Negative charged surface: 169.983  Volume: 157.375
  Hydrophobic surface: 190.082  Hydrophilic surface: 167.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.