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AURORAFEINCHEMIE-ZINC06732279

 MMsINC code: MMs00480360
Type: Neutral
Formula: C15H15N3O2
SMILES:   OC(=O)c1ccc(nc1)N1CCCC1c1cccnc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)12-5-6-14(17-10-12)18-8-2-4-13(18)11-3-1-7-16-9-11/h1,3,5-7,9-10,13H,2,4,8H2,(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -1.39695  SlogP: 2.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16242  Sterimol/B1: 2.37615  Sterimol/B2: 3.1891  Sterimol/B3: 3.89249
  Sterimol/B4: 8.13081  Sterimol/L: 12.88 
 
 Surface and Volume Properties
  Accessible surface: 490.461  Positive charged surface: 350.394  Negative charged surface: 140.067  Volume: 256
  Hydrophobic surface: 367.961  Hydrophilic surface: 122.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00480361
AURORAFEINCHEMIE-ZINC06732279