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PUBCHEM-ZINC06505900

 MMsINC code: MMs03775009
Type: Neutral
Formula: C7H7IN2O
SMILES:   Ic1ccc(cc1)/C(=N\O)/N
InChI:   InChI=1/C7H7IN2O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,(H2,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.05 g/mol  logS: -2.44374  SlogP: 1.3857  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.42804e-07  Sterimol/B1: 2.35736  Sterimol/B2: 2.35864  Sterimol/B3: 2.53324
  Sterimol/B4: 4.86278  Sterimol/L: 12.6027 
 
 Surface and Volume Properties
  Accessible surface: 363.868  Positive charged surface: 155.204  Negative charged surface: 208.663  Volume: 163.625
  Hydrophobic surface: 233.592  Hydrophilic surface: 130.276
 
 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.