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ALFAAESAR-ZINC00478190

 MMsINC code: MMs00021092
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=[N+]([O-])c1cc2c(n(nc2)C)cc1
InChI:   InChI=1/C8H7N3O2/c1-10-8-3-2-7(11(12)13)4-6(8)5-9-10/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.163 g/mol  logS: -2.35184  SlogP: 1.8407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132481  Sterimol/B1: 2.09726  Sterimol/B2: 2.51293  Sterimol/B3: 3.11316
  Sterimol/B4: 5.39534  Sterimol/L: 11.4959 
 
 Surface and Volume Properties
  Accessible surface: 347.433  Positive charged surface: 190.821  Negative charged surface: 150.773  Volume: 155.875
  Hydrophobic surface: 245.561  Hydrophilic surface: 101.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.