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ACROSORGANICS-ZINC00156104

 MMsINC code: MMs00005363
Type: Neutral
Formula: C7H5N3O2
SMILES:   O=[N+]([O-])c1cc2c([nH]nc2)cc1
InChI:   InChI=1/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.136 g/mol  logS: -2.45783  SlogP: 1.4711  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.41409e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09822  Sterimol/B3: 2.90089
  Sterimol/B4: 5.28678  Sterimol/L: 10.5804 
 
 Surface and Volume Properties
  Accessible surface: 319.887  Positive charged surface: 150.479  Negative charged surface: 163.596  Volume: 138.875
  Hydrophobic surface: 176.484  Hydrophilic surface: 143.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.