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CHEMBRIDGE-ZINC00075778

 MMsINC code: MMs00586342
Type: Tautomer
Formula: C16H21N5
SMILES:   n1c(cc(nc1NC(Nc1ccc(cc1)C(C)C)=N)C)C
InChI:   InChI=1/C16H21N5/c1-10(2)13-5-7-14(8-6-13)20-15(17)21-16-18-11(3)9-12(4)19-16/h5-10H,1-4H3,(H3,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.379 g/mol  logS: -5.08855  SlogP: 3.67561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327289  Sterimol/B1: 2.04854  Sterimol/B2: 2.85344  Sterimol/B3: 3.73533
  Sterimol/B4: 7.28795  Sterimol/L: 17.6464 
 
 Surface and Volume Properties
  Accessible surface: 572.97  Positive charged surface: 398.511  Negative charged surface: 174.459  Volume: 291
  Hydrophobic surface: 431.061  Hydrophilic surface: 141.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs00586341
CHEMBRIDGE-ZINC00075778