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SIAL-ZINC04522016

 MMsINC code: MMs03916724
Type: Neutral
Formula: C9H7N3O3
SMILES:   Oc1ccc([N+](=O)[O-])cc1-c1n[nH]cc1
InChI:   InChI=1/C9H7N3O3/c13-9-2-1-6(12(14)15)5-7(9)8-3-4-10-11-8/h1-5,13H,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.173 g/mol  logS: -2.64438  SlogP: 1.6905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00410638  Sterimol/B1: 2.14094  Sterimol/B2: 2.15956  Sterimol/B3: 3.50213
  Sterimol/B4: 5.36243  Sterimol/L: 12.5178 
 
 Surface and Volume Properties
  Accessible surface: 376.055  Positive charged surface: 172.633  Negative charged surface: 203.422  Volume: 171
  Hydrophobic surface: 166.281  Hydrophilic surface: 209.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.