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ASINEX-ZINC00189313

 MMsINC code: MMs00088338
Type: Tautomer
Formula: C16H17N3
SMILES:   n1c2c(n(C)c1CCc1ccc(N)cc1)cccc2
InChI:   InChI=1/C16H17N3/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-7,9-10H,8,11,17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -3.11569  SlogP: 3.29984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187387  Sterimol/B1: 2.11402  Sterimol/B2: 2.54498  Sterimol/B3: 3.01201
  Sterimol/B4: 6.60144  Sterimol/L: 16.6544 
 
 Surface and Volume Properties
  Accessible surface: 501.465  Positive charged surface: 328.467  Negative charged surface: 172.998  Volume: 258.75
  Hydrophobic surface: 416.926  Hydrophilic surface: 84.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00088337
ASINEX-ZINC00189313