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BACHEM-ZINC02560955

 MMsINC code: MMs00484057
Type: Ionized
Formula: C9H22N6O2+2
SMILES:   O=C(N)C(NC(=O)C([NH3+])CCCNC(=[NH2+])N)C
InChI:   InChI=1/C9H20N6O2/c1-5(7(11)16)15-8(17)6(10)3-2-4-14-9(12)13/h5-6H,2-4,10H2,1H3,(H2,11,16)(H,15,17)(H4,12,13,14)/p+2/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-38.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.315 g/mol  logS: -0.73554  SlogP: -4.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494535  Sterimol/B1: 2.74137  Sterimol/B2: 3.47235  Sterimol/B3: 4.27651
  Sterimol/B4: 5.26286  Sterimol/L: 16.1868 
 
 Surface and Volume Properties
  Accessible surface: 518.812  Positive charged surface: 414.009  Negative charged surface: 104.803  Volume: 242.5
  Hydrophobic surface: 159.316  Hydrophilic surface: 359.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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MMs00484056
BACHEM-ZINC02560955