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AURORAFEINCHEMIE-ZINC03921009

 MMsINC code: MMs00457757
Type: Neutral
Formula: C6H5N3O3
SMILES:   ON=Nc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H5N3O3/c10-8-7-5-1-3-6(4-2-5)9(11)12/h1-4H,(H,7,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.124 g/mol  logS: -1.9645  SlogP: 2.0677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114412  Sterimol/B1: 2.097  Sterimol/B2: 2.48539  Sterimol/B3: 3.10945
  Sterimol/B4: 4.8062  Sterimol/L: 10.8594 
 
 Surface and Volume Properties
  Accessible surface: 319.79  Positive charged surface: 119.851  Negative charged surface: 199.938  Volume: 133.875
  Hydrophobic surface: 193.56  Hydrophilic surface: 126.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.