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BACHEM-ZINC02545093

 MMsINC code: MMs00483549
Type: Ionized
Formula: C8H18N5O3+
SMILES:   O=C(NCC(=O)[O-])C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C8H17N5O3/c9-5(2-1-3-12-8(10)11)7(16)13-4-6(14)15/h5H,1-4,9H2,(H,13,16)(H,14,15)(H4,10,11,12)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-41.8798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.264 g/mol  logS: -0.38606  SlogP: -6.0934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681427  Sterimol/B1: 2.92394  Sterimol/B2: 3.51427  Sterimol/B3: 4.11622
  Sterimol/B4: 5.21689  Sterimol/L: 15.6003 
 
 Surface and Volume Properties
  Accessible surface: 487.814  Positive charged surface: 363.56  Negative charged surface: 124.255  Volume: 218.375
  Hydrophobic surface: 142.732  Hydrophilic surface: 345.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  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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Parent related molecule:


MMs00483548
BACHEM-ZINC02545093