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AURORAFEINCHEMIE-ZINC06732265

 MMsINC code: MMs00480342
Type: Neutral
Formula: C15H15N3O2
SMILES:   OC(=O)c1cccnc1N1CCCC1c1cccnc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)12-5-2-8-17-14(12)18-9-3-6-13(18)11-4-1-7-16-10-11/h1-2,4-5,7-8,10,13H,3,6,9H2,(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.803 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: 0.532526  Sterimol/B1: 2.26754  Sterimol/B2: 4.04141  Sterimol/B3: 5.16119
  Sterimol/B4: 7.33287  Sterimol/L: 10.4801 
 
 Surface and Volume Properties
  Accessible surface: 445.215  Positive charged surface: 336.618  Negative charged surface: 108.597  Volume: 252.375
  Hydrophobic surface: 344.465  Hydrophilic surface: 100.75
 
 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


MMs00480343
AURORAFEINCHEMIE-ZINC06732265