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CHEMSTAR-ZINC04014361

 MMsINC code: MMs01086473
Type: Neutral
Formula: C7H6IN3O2
SMILES:   Ic1cc(cc([N+](=O)[O-])c1)C(N)=N
InChI:   InChI=1/C7H6IN3O2/c8-5-1-4(7(9)10)2-6(3-5)11(12)13/h1-3H,(H3,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.048 g/mol  logS: -3.61951  SlogP: 1.48347  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.3965e-07  Sterimol/B1: 2.35687  Sterimol/B2: 2.35913  Sterimol/B3: 3.31318
  Sterimol/B4: 7.2023  Sterimol/L: 11.1714 
 
 Surface and Volume Properties
  Accessible surface: 376.442  Positive charged surface: 120.117  Negative charged surface: 256.326  Volume: 174
  Hydrophobic surface: 181.128  Hydrophilic surface: 195.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01086474
CHEMSTAR-ZINC04014361