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PUBCHEM-ZINC03676607

 MMsINC code: MMs03038900
Type: Neutral
Formula: C15H12IN3O
SMILES:   Ic1c([nH]nc1N)-c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C15H12IN3O/c16-13-14(18-19-15(13)17)10-6-8-12(9-7-10)20-11-4-2-1-3-5-11/h1-9H,(H3,17,18,19)

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Potential Energy
Epot(MMFF94)=60.7761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.185 g/mol  logS: -5.02247  SlogP: 4.0558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059425  Sterimol/B1: 2.24527  Sterimol/B2: 2.75004  Sterimol/B3: 4.77269
  Sterimol/B4: 5.84495  Sterimol/L: 16.6697 
 
 Surface and Volume Properties
  Accessible surface: 518.523  Positive charged surface: 262.085  Negative charged surface: 256.438  Volume: 276.125
  Hydrophobic surface: 386.987  Hydrophilic surface: 131.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.