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PUBCHEM-ZINC06072328

 MMsINC code: MMs03525176
Type: Neutral
Formula: C8H7N3O2
SMILES:   O=[N+]([O-])c1c2n(ncc2ccc1)C
InChI:   InChI=1/C8H7N3O2/c1-10-8-6(5-9-10)3-2-4-7(8)11(12)13/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7992 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: 0.0306203  Sterimol/B1: 2.42737  Sterimol/B2: 2.53228  Sterimol/B3: 4.56589
  Sterimol/B4: 5.31438  Sterimol/L: 9.85778 
 
 Surface and Volume Properties
  Accessible surface: 337.779  Positive charged surface: 191.033  Negative charged surface: 141.051  Volume: 153.5
  Hydrophobic surface: 253.518  Hydrophilic surface: 84.261
 
 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.