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ASINEX-ZINC00904157

 MMsINC code: MMs00213902
Type: Tautomer
Formula: C17H20N4
SMILES:   n12c(nc(-c3cccnc3)c1NC(C)(C)C)C=C(C=C2)C
InChI:   InChI=1/C17H20N4/c1-12-7-9-21-14(10-12)19-15(13-6-5-8-18-11-13)16(21)20-17(2,3)4/h5-11,20H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=301.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.375 g/mol  logS: -3.17251  SlogP: 4.0431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752751  Sterimol/B1: 2.44785  Sterimol/B2: 3.29577  Sterimol/B3: 3.85069
  Sterimol/B4: 8.52129  Sterimol/L: 14.8293 
 
 Surface and Volume Properties
  Accessible surface: 511.312  Positive charged surface: 336.265  Negative charged surface: 175.047  Volume: 280.25
  Hydrophobic surface: 431.868  Hydrophilic surface: 79.444
 
 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:


MMs00213901
ASINEX-ZINC00904157