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ASINEX-ZINC00088186

 MMsINC code: MMs00072801
Type: Neutral
Formula: C15H17N3O2
SMILES:   o1cccc1CN1CCN(CC1)C(=O)c1cccnc1
InChI:   InChI=1/C15H17N3O2/c19-15(13-3-1-5-16-11-13)18-8-6-17(7-9-18)12-14-4-2-10-20-14/h1-5,10-11H,6-9,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.32 g/mol  logS: -1.73308  SlogP: 1.899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830689  Sterimol/B1: 2.59587  Sterimol/B2: 3.85609  Sterimol/B3: 4.2834
  Sterimol/B4: 5.8588  Sterimol/L: 14.5142 
 
 Surface and Volume Properties
  Accessible surface: 500.953  Positive charged surface: 341.707  Negative charged surface: 159.246  Volume: 262.75
  Hydrophobic surface: 435.176  Hydrophilic surface: 65.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00072802
ASINEX-ZINC00088186