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CHEMSTAR-ZINC04108678

 MMsINC code: MMs01103286
Type: Tautomer
Formula: C18H18N6
SMILES:   [nH]1c2c(nc1N\N=C\c1nc3c(n1C(C)C)cccc3)cccc2
InChI:   InChI=1/C18H18N6/c1-12(2)24-16-10-6-5-9-15(16)20-17(24)11-19-23-18-21-13-7-3-4-8-14(13)22-18/h3-12H,1-2H3,(H2,21,22,23)/b19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.384 g/mol  logS: -4.8283  SlogP: 4.035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220128  Sterimol/B1: 2.37337  Sterimol/B2: 2.51726  Sterimol/B3: 4.87582
  Sterimol/B4: 8.31823  Sterimol/L: 18.2041 
 
 Surface and Volume Properties
  Accessible surface: 598.197  Positive charged surface: 357.159  Negative charged surface: 241.038  Volume: 313.25
  Hydrophobic surface: 432.527  Hydrophilic surface: 165.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01103285
CHEMSTAR-ZINC04108678