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CHEMSTAR-ZINC03898311

 MMsINC code: MMs01085905
Type: Neutral
Formula: C8H7N7O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=N\Nc1[nH]nnn1
InChI:   InChI=1/C8H7N7O2/c16-15(17)7-3-1-2-6(4-7)5-9-10-8-11-13-14-12-8/h1-5H,(H2,10,11,12,13,14)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.191 g/mol  logS: -2.34946  SlogP: 0.5539  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.37294e-07  Sterimol/B1: 2.09761  Sterimol/B2: 2.09895  Sterimol/B3: 2.56351
  Sterimol/B4: 5.94812  Sterimol/L: 15.3917 
 
 Surface and Volume Properties
  Accessible surface: 426.831  Positive charged surface: 184.219  Negative charged surface: 208.837  Volume: 190.5
  Hydrophobic surface: 189.582  Hydrophilic surface: 237.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01085906
CHEMSTAR-ZINC03898311