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PUBCHEM-ZINC05501691

 MMsINC code: MMs03289046
Type: Neutral
Formula: C15H26N4O2
SMILES:   OC1c2ncn(c2NC=NC1)C(C(O)C)CCCCCC
InChI:   InChI=1/C15H26N4O2/c1-3-4-5-6-7-12(11(2)20)19-10-18-14-13(21)8-16-9-17-15(14)19/h9-13,20-21H,3-8H2,1-2H3,(H,16,17)/t11-,12-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.399 g/mol  logS: -3.17482  SlogP: 2.4536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12231  Sterimol/B1: 3.94269  Sterimol/B2: 3.98687  Sterimol/B3: 4.12865
  Sterimol/B4: 7.08599  Sterimol/L: 14.801 
 
 Surface and Volume Properties
  Accessible surface: 557.115  Positive charged surface: 436.154  Negative charged surface: 120.961  Volume: 304
  Hydrophobic surface: 370.4  Hydrophilic surface: 186.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.