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PUBCHEM-ZINC03676746

 MMsINC code: MMs03038940
Type: Neutral
Formula: C15H14IN3O
SMILES:   Ic1c([nH]nc1N)-c1c2c(cccc2)c(OCC)cc1
InChI:   InChI=1/C15H14IN3O/c1-2-20-12-8-7-11(9-5-3-4-6-10(9)12)14-13(16)15(17)19-18-14/h3-8H,2H2,1H3,(H3,17,18,19)

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Potential Energy
Epot(MMFF94)=62.9447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.201 g/mol  logS: -5.49523  SlogP: 3.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523851  Sterimol/B1: 3.44683  Sterimol/B2: 3.73341  Sterimol/B3: 4.49947
  Sterimol/B4: 6.51119  Sterimol/L: 15.5069 
 
 Surface and Volume Properties
  Accessible surface: 520.213  Positive charged surface: 291.978  Negative charged surface: 220.958  Volume: 279.25
  Hydrophobic surface: 367.972  Hydrophilic surface: 152.241
 
 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.