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PUBCHEM-ZINC06505801

 MMsINC code: MMs03774916
Type: Neutral
Formula: C7H7IN2O
SMILES:   Ic1cc(ccc1)/C(=N\O)/N
InChI:   InChI=1/C7H7IN2O/c8-6-3-1-2-5(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)=35.3641 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: 1.73668e-07  Sterimol/B1: 2.35738  Sterimol/B2: 2.35862  Sterimol/B3: 2.48396
  Sterimol/B4: 6.38469  Sterimol/L: 11.3608 
 
 Surface and Volume Properties
  Accessible surface: 361.346  Positive charged surface: 155.022  Negative charged surface: 206.324  Volume: 164.5
  Hydrophobic surface: 231.077  Hydrophilic surface: 130.269
 
 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.