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SIAL-ZINC04528480

 MMsINC code: MMs03916934
Type: Neutral
Formula: C3H2IN3O2
SMILES:   Ic1c[nH]nc1[N+](=O)[O-]
InChI:   InChI=1/C3H2IN3O2/c4-2-1-5-6-3(2)7(8)9/h1H,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.972 g/mol  logS: -1.91393  SlogP: 0.9225  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.77615e-07  Sterimol/B1: 2.35755  Sterimol/B2: 2.35845  Sterimol/B3: 3.76276
  Sterimol/B4: 4.70413  Sterimol/L: 8.35483 
 
 Surface and Volume Properties
  Accessible surface: 293.157  Positive charged surface: 80.0741  Negative charged surface: 213.083  Volume: 118.375
  Hydrophobic surface: 116.179  Hydrophilic surface: 176.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.