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BACHEM-ZINC02560000

 MMsINC code: MMs00483776
Type: Ionized
Formula: C8H18N5O2+
SMILES:   O=C(N)C(NC(=O)C)CCCNC(=[NH2+])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)/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-62.4865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.265 g/mol  logS: -0.74872  SlogP: -3.58  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051064  Sterimol/B1: 2.25158  Sterimol/B2: 2.29675  Sterimol/B3: 3.48076
  Sterimol/B4: 7.28476  Sterimol/L: 13.6487 
 
 Surface and Volume Properties
  Accessible surface: 458.279  Positive charged surface: 348.078  Negative charged surface: 110.201  Volume: 209.75
  Hydrophobic surface: 175.518  Hydrophilic surface: 282.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00483775
BACHEM-ZINC02560000