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ASINEX-ZINC03898312

 MMsINC code: MMs00292644
Type: Neutral
Formula: C8H7N7O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\Nc1[nH]nnn1
InChI:   InChI=1/C8H7N7O3/c16-7-2-1-6(15(17)18)3-5(7)4-9-10-8-11-13-14-12-8/h1-4,16H,(H2,10,11,12,13,14)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.19 g/mol  logS: -1.98751  SlogP: 0.2595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00224467  Sterimol/B1: 2.12435  Sterimol/B2: 2.16893  Sterimol/B3: 3.30693
  Sterimol/B4: 5.19468  Sterimol/L: 15.3975 
 
 Surface and Volume Properties
  Accessible surface: 431.766  Positive charged surface: 200.564  Negative charged surface: 196.267  Volume: 196
  Hydrophobic surface: 169.54  Hydrophilic surface: 262.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00292645
ASINEX-ZINC03898312