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PUBCHEM-ZINC06565809

 MMsINC code: MMs03800945
Type: Neutral
Formula: C17H20N6
SMILES:   [nH]1nc2nc(nc(c2c1N)-c1ccccc1)N1CCCCCC1
InChI:   InChI=1/C17H20N6/c18-15-13-14(12-8-4-3-5-9-12)19-17(20-16(13)22-21-15)23-10-6-1-2-7-11-23/h3-5,8-9H,1-2,6-7,10-11H2,(H3,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.389 g/mol  logS: -5.24735  SlogP: 2.9825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554878  Sterimol/B1: 2.50024  Sterimol/B2: 3.14453  Sterimol/B3: 3.36935
  Sterimol/B4: 8.39083  Sterimol/L: 14.5607 
 
 Surface and Volume Properties
  Accessible surface: 542.62  Positive charged surface: 378.437  Negative charged surface: 156.227  Volume: 295.125
  Hydrophobic surface: 398.995  Hydrophilic surface: 143.625
 
 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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Ions/Tautomers related molecules: no related molecules available.