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PUBCHEM-ZINC06420527

 MMsINC code: MMs03722385
Type: Neutral
Formula: C13H20N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc([nH]c12)N1CC(NCC1C)C)C
InChI:   InChI=1/C13H20N6O2/c1-7-6-19(8(2)5-14-7)12-15-9-10(16-12)17(3)13(21)18(4)11(9)20/h7-8,14H,5-6H2,1-4H3,(H,15,16)/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.343 g/mol  logS: -1.89367  SlogP: 0.2381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130663  Sterimol/B1: 2.3935  Sterimol/B2: 4.05585  Sterimol/B3: 5.07792
  Sterimol/B4: 6.08649  Sterimol/L: 14.484 
 
 Surface and Volume Properties
  Accessible surface: 508.781  Positive charged surface: 405.1  Negative charged surface: 103.681  Volume: 270.875
  Hydrophobic surface: 328.876  Hydrophilic surface: 179.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03722386
PUBCHEM-ZINC06420527