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PUBCHEM-ZINC03676707

 MMsINC code: MMs03038926
Type: Neutral
Formula: C16H14IN3O
SMILES:   Ic1c([nH]nc1N)-c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C16H14IN3O/c17-14-15(19-20-16(14)18)12-6-8-13(9-7-12)21-10-11-4-2-1-3-5-11/h1-9H,10H2,(H3,18,19,20)

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Potential Energy
Epot(MMFF94)=62.4549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.212 g/mol  logS: -5.05804  SlogP: 4.1089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379665  Sterimol/B1: 3.13093  Sterimol/B2: 3.51995  Sterimol/B3: 3.76986
  Sterimol/B4: 4.97714  Sterimol/L: 18.5063 
 
 Surface and Volume Properties
  Accessible surface: 560.363  Positive charged surface: 285.094  Negative charged surface: 275.269  Volume: 292.5
  Hydrophobic surface: 418.786  Hydrophilic surface: 141.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.