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ASINEX-ZINC01912264

 MMsINC code: MMs00259926
Type: Neutral
Formula: C13H17N3O
SMILES:   O(CCCNc1ncnc2c1cccc2)CC
InChI:   InChI=1/C13H17N3O/c1-2-17-9-5-8-14-13-11-6-3-4-7-12(11)15-10-16-13/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -2.91376  SlogP: 2.4683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131425  Sterimol/B1: 2.37505  Sterimol/B2: 2.37594  Sterimol/B3: 3.75609
  Sterimol/B4: 6.07552  Sterimol/L: 17.0112 
 
 Surface and Volume Properties
  Accessible surface: 499.874  Positive charged surface: 365.524  Negative charged surface: 128.507  Volume: 237.625
  Hydrophobic surface: 386.257  Hydrophilic surface: 113.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.