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ASINEX-ZINC03898312

 MMsINC code: MMs00292645
Type: Ionized
Formula: C8H6N7O3-
SMILES:   Oc1ccc([N+](=O)[O-])cc1\C=N\Nc1nnn[n-]1
InChI:   InChI=1/C8H6N7O3/c16-7-2-1-6(15(17)18)3-5(7)4-9-10-8-11-13-14-12-8/h1-4H,(H2-,9,10,11,12,13,14,16)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.182 g/mol  logS: -2.0119  SlogP: -0.1114  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.52403e-07  Sterimol/B1: 2.0972  Sterimol/B2: 2.0981  Sterimol/B3: 3.33741
  Sterimol/B4: 5.24908  Sterimol/L: 15.5074 
 
 Surface and Volume Properties
  Accessible surface: 422.732  Positive charged surface: 150.552  Negative charged surface: 272.18  Volume: 192.875
  Hydrophobic surface: 136.007  Hydrophilic surface: 286.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00292644
ASINEX-ZINC03898312