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BACHEM-ZINC02526290

 MMsINC code: MMs00483460
Type: Ionized
Formula: C10H23N4O2+
SMILES:   O(C(C)(C)C)C(=O)C(N)CCCNC(=[NH2+])N
InChI:   InChI=1/C10H22N4O2/c1-10(2,3)16-8(15)7(11)5-4-6-14-9(12)13/h7H,4-6,11H2,1-3H3,(H4,12,13,14)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-37.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.32 g/mol  logS: -1.37139  SlogP: -1.901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528915  Sterimol/B1: 2.52297  Sterimol/B2: 4.22413  Sterimol/B3: 4.30849
  Sterimol/B4: 4.7284  Sterimol/L: 15.7913 
 
 Surface and Volume Properties
  Accessible surface: 509.111  Positive charged surface: 404.667  Negative charged surface: 104.444  Volume: 244.25
  Hydrophobic surface: 236.063  Hydrophilic surface: 273.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs00483459
BACHEM-ZINC02526290