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NANOSIN-ZINC03894611

 MMsINC code: MMs02203078
Type: Neutral
Formula: C12H9N3O3
SMILES:   Oc1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C12H9N3O3/c16-12-7-3-10(4-8-12)14-13-9-1-5-11(6-2-9)15(17)18/h1-8,16H/b14-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.222 g/mol  logS: -3.70596  SlogP: 3.7158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00161704  Sterimol/B1: 2.13465  Sterimol/B2: 2.1861  Sterimol/B3: 2.48978
  Sterimol/B4: 5.29399  Sterimol/L: 16.1374 
 
 Surface and Volume Properties
  Accessible surface: 459.042  Positive charged surface: 212.125  Negative charged surface: 246.917  Volume: 215.875
  Hydrophobic surface: 323.822  Hydrophilic surface: 135.22
 
 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


MMs02203079
NANOSIN-ZINC03894611