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PUBCHEM-ZINC03937759

 MMsINC code: MMs03084871
Type: Neutral
Formula: C15H21N5O2
SMILES:   O(CCCCC)c1nc(nc2n(cnc12)\C=C/1\CC\1CO)N
InChI:   InChI=1/C15H21N5O2/c1-2-3-4-5-22-14-12-13(18-15(16)19-14)20(9-17-12)7-10-6-11(10)8-21/h7,9,11,21H,2-6,8H2,1H3,(H2,16,18,19)/b10-7-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=41.2746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.366 g/mol  logS: -3.47649  SlogP: 1.8306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177987  Sterimol/B1: 2.91456  Sterimol/B2: 3.03621  Sterimol/B3: 4.24394
  Sterimol/B4: 7.12765  Sterimol/L: 18.7987 
 
 Surface and Volume Properties
  Accessible surface: 604.563  Positive charged surface: 453.062  Negative charged surface: 151.501  Volume: 299.125
  Hydrophobic surface: 379.162  Hydrophilic surface: 225.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.