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ASINEX-ZINC05043681

 MMsINC code: MMs00439829
Type: Tautomer
Formula: C16H17N3
SMILES:   n1c2nc3c(cc(cc3C)C)c(N)c2cc(C)c1C
InChI:   InChI=1/C16H17N3/c1-8-5-10(3)15-12(6-8)14(17)13-7-9(2)11(4)18-16(13)19-15/h5-7H,1-4H3,(H2,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -5.10071  SlogP: 3.59888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140623  Sterimol/B1: 2.51289  Sterimol/B2: 2.5139  Sterimol/B3: 3.43761
  Sterimol/B4: 6.24174  Sterimol/L: 14.262 
 
 Surface and Volume Properties
  Accessible surface: 486.762  Positive charged surface: 303.006  Negative charged surface: 172.788  Volume: 255.125
  Hydrophobic surface: 404.045  Hydrophilic surface: 82.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00439828
ASINEX-ZINC05043681