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PUBCHEM-ZINC01846427

 MMsINC code: MMs02824170
Type: Neutral
Formula: C15H18IN3O2
SMILES:   Ic1c2c([nH]c1C#N)cccc2OCC(O)CNC(C)C
InChI:   InChI=1/C15H18IN3O2/c1-9(2)18-7-10(20)8-21-13-5-3-4-11-14(13)15(16)12(6-17)19-11/h3-5,9-10,18-20H,7-8H2,1-2H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.232 g/mol  logS: -3.43935  SlogP: 2.38188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370327  Sterimol/B1: 2.14353  Sterimol/B2: 4.59962  Sterimol/B3: 4.84051
  Sterimol/B4: 6.2218  Sterimol/L: 17.1357 
 
 Surface and Volume Properties
  Accessible surface: 577.688  Positive charged surface: 323.166  Negative charged surface: 249.245  Volume: 305.625
  Hydrophobic surface: 386.302  Hydrophilic surface: 191.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02824171
PUBCHEM-ZINC01846427