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PUBCHEM-ZINC05795417

 MMsINC code: MMs03389674
Type: Neutral
Formula: C12H21N5O
SMILES:   O(C)c1nc(nc(n1)NCC)NC1CCCCC1
InChI:   InChI=1/C12H21N5O/c1-3-13-10-15-11(17-12(16-10)18-2)14-9-7-5-4-6-8-9/h9H,3-8H2,1-2H3,(H2,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-57.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.334 g/mol  logS: -3.69707  SlogP: 2.0566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502481  Sterimol/B1: 2.1865  Sterimol/B2: 3.205  Sterimol/B3: 3.55701
  Sterimol/B4: 7.57818  Sterimol/L: 16.0301 
 
 Surface and Volume Properties
  Accessible surface: 515.391  Positive charged surface: 425.9  Negative charged surface: 89.4912  Volume: 253.75
  Hydrophobic surface: 383.652  Hydrophilic surface: 131.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.