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PUBCHEM-ZINC01668135

 MMsINC code: MMs02818469
Type: Neutral
Formula: C7H5N3O3
SMILES:   O=C1N(O)C(=O)Nc2ncccc12
InChI:   InChI=1/C7H5N3O3/c11-6-4-2-1-3-8-5(4)9-7(12)10(6)13/h1-3,13H,(H,8,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.135 g/mol  logS: -0.79441  SlogP: 0.4585  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.21265e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0974  Sterimol/B3: 3.68874
  Sterimol/B4: 4.31773  Sterimol/L: 10.5652 
 
 Surface and Volume Properties
  Accessible surface: 321.639  Positive charged surface: 185.724  Negative charged surface: 135.916  Volume: 143.375
  Hydrophobic surface: 129.84  Hydrophilic surface: 191.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.