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PUBCHEM-ZINC01846426

 MMsINC code: MMs02824169
Type: Ionized
Formula: C15H19IN3O2+
SMILES:   Ic1c2c([nH]c1C#N)cccc2OCC(O)C[NH2+]C(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/p+1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.24 g/mol  logS: -3.41496  SlogP: 1.35568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0282186  Sterimol/B1: 2.41967  Sterimol/B2: 4.17371  Sterimol/B3: 4.23604
  Sterimol/B4: 6.71985  Sterimol/L: 17.1718 
 
 Surface and Volume Properties
  Accessible surface: 583.814  Positive charged surface: 335.841  Negative charged surface: 241.753  Volume: 312
  Hydrophobic surface: 399.646  Hydrophilic surface: 184.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02824168
PUBCHEM-ZINC01846426