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PUBCHEM-ZINC05849599

 MMsINC code: MMs03415972
Type: Ionized
Formula: C13H26N6O3+2
SMILES:   O=C(NCC(=O)NC(CCCNC(=[NH2+])N)C=O)C1[NH2+]CCC1
InChI:   InChI=1/C13H24N6O3/c14-13(15)17-6-1-3-9(8-20)19-11(21)7-18-12(22)10-4-2-5-16-10/h8-10,16H,1-7H2,(H,18,22)(H,19,21)(H4,14,15,17)/p+2/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=-27.7823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.39 g/mol  logS: -0.96285  SlogP: -5.0443  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470462  Sterimol/B1: 2.84576  Sterimol/B2: 3.539  Sterimol/B3: 3.93231
  Sterimol/B4: 8.57206  Sterimol/L: 15.978 
 
 Surface and Volume Properties
  Accessible surface: 619.855  Positive charged surface: 503.299  Negative charged surface: 116.556  Volume: 306.5
  Hydrophobic surface: 290.961  Hydrophilic surface: 328.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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MMs03415971
PUBCHEM-ZINC05849599