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ASINEX-ZINC00235553

 MMsINC code: MMs00095613
Type: Tautomer
Formula: C16H17N3
SMILES:   [nH]1c2c(nc1-c1ccc(N)cc1)cc(cc2)C(C)C
InChI:   InChI=1/C16H17N3/c1-10(2)12-5-8-14-15(9-12)19-16(18-14)11-3-6-13(17)7-4-11/h3-10H,17H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -5.71548  SlogP: 3.9355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0272339  Sterimol/B1: 2.37437  Sterimol/B2: 3.51773  Sterimol/B3: 4.76993
  Sterimol/B4: 4.87357  Sterimol/L: 16.6669 
 
 Surface and Volume Properties
  Accessible surface: 500.536  Positive charged surface: 322.259  Negative charged surface: 178.277  Volume: 263.25
  Hydrophobic surface: 365.309  Hydrophilic surface: 135.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs00095612
ASINEX-ZINC00235553