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BACHEM-ZINC02560958

 MMsINC code: MMs00484058
Type: Neutral
Formula: C8H18N6O2
SMILES:   O=C(NCC(=O)N)C(N)CCCNC(N)=N
InChI:   InChI=1/C8H18N6O2/c9-5(2-1-3-13-8(11)12)7(16)14-4-6(10)15/h5H,1-4,9H2,(H2,10,15)(H,14,16)(H4,11,12,13)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-5.47774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.272 g/mol  logS: -0.45711  SlogP: -2.82153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492733  Sterimol/B1: 2.79548  Sterimol/B2: 3.33758  Sterimol/B3: 4.15036
  Sterimol/B4: 4.53649  Sterimol/L: 16.0422 
 
 Surface and Volume Properties
  Accessible surface: 478.131  Positive charged surface: 349.679  Negative charged surface: 128.452  Volume: 216.75
  Hydrophobic surface: 124.868  Hydrophilic surface: 353.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00484059
BACHEM-ZINC02560958