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PUBCHEM-ZINC05315184

 MMsINC code: MMs03237900
Type: Neutral
Formula: C15H20N6
SMILES:   n1ccncc1N/C(=N\C(CC)(C)C)/Nc1cccnc1
InChI:   InChI=1/C15H20N6/c1-4-15(2,3)21-14(19-12-6-5-7-16-10-12)20-13-11-17-8-9-18-13/h5-11H,4H2,1-3H3,(H2,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.367 g/mol  logS: -1.06706  SlogP: 2.9402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108751  Sterimol/B1: 3.22362  Sterimol/B2: 3.3979  Sterimol/B3: 3.83072
  Sterimol/B4: 9.24743  Sterimol/L: 14.1686 
 
 Surface and Volume Properties
  Accessible surface: 522.881  Positive charged surface: 387.38  Negative charged surface: 135.502  Volume: 283.5
  Hydrophobic surface: 404.952  Hydrophilic surface: 117.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.