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AURORAFEINCHEMIE-ZINC06732282

 MMsINC code: MMs00480366
Type: Neutral
Formula: C15H15N3O2
SMILES:   OC(=O)c1ccc(nc1)N1CCCC1c1ncccc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)11-6-7-14(17-10-11)18-9-3-5-13(18)12-4-1-2-8-16-12/h1-2,4,6-8,10,13H,3,5,9H2,(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -1.54987  SlogP: 2.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226323  Sterimol/B1: 2.35123  Sterimol/B2: 3.90347  Sterimol/B3: 4.30876
  Sterimol/B4: 7.50903  Sterimol/L: 12.5085 
 
 Surface and Volume Properties
  Accessible surface: 460.885  Positive charged surface: 333.01  Negative charged surface: 127.875  Volume: 255.5
  Hydrophobic surface: 350.01  Hydrophilic surface: 110.875
 
 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


MMs00480367
AURORAFEINCHEMIE-ZINC06732282