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BACHEM-ZINC02560000

 MMsINC code: MMs00483775
Type: Neutral
Formula: C8H17N5O2
SMILES:   O=C(N)C(NC(=O)C)CCCNC(N)=N
InChI:   InChI=1/C8H17N5O2/c1-5(14)13-6(7(9)15)3-2-4-12-8(10)11/h6H,2-4H2,1H3,(H2,9,15)(H,13,14)(H4,10,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-19.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.257 g/mol  logS: -0.77311  SlogP: -1.76033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632551  Sterimol/B1: 2.18178  Sterimol/B2: 2.40543  Sterimol/B3: 3.42236
  Sterimol/B4: 7.68918  Sterimol/L: 12.9412 
 
 Surface and Volume Properties
  Accessible surface: 455.9  Positive charged surface: 320.919  Negative charged surface: 134.982  Volume: 207
  Hydrophobic surface: 169.238  Hydrophilic surface: 286.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs00483776
BACHEM-ZINC02560000