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PUBCHEM-ZINC03802556

 MMsINC code: MMs03076722
Type: Neutral
Formula: C15H21N5O2
SMILES:   O(CCCC)c1nc(nc2n(cnc12)C1CC(C=C1)CO)N
InChI:   InChI=1/C15H21N5O2/c1-2-3-6-22-14-12-13(18-15(16)19-14)20(9-17-12)11-5-4-10(7-11)8-21/h4-5,9-11,21H,2-3,6-8H2,1H3,(H2,16,18,19)/t10-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=27.2556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.366 g/mol  logS: -3.50478  SlogP: 1.7924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318113  Sterimol/B1: 2.17682  Sterimol/B2: 3.2235  Sterimol/B3: 4.03847
  Sterimol/B4: 7.39983  Sterimol/L: 19.2733 
 
 Surface and Volume Properties
  Accessible surface: 584.834  Positive charged surface: 458.135  Negative charged surface: 126.698  Volume: 294.75
  Hydrophobic surface: 347.967  Hydrophilic surface: 236.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.