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PUBCHEM-ZINC05434449

 MMsINC code: MMs03268930
Type: Ionized
Formula: C9H20N5O2+
SMILES:   O=C(NC)C(NC(=O)C)CCCNC(=[NH2+])N
InChI:   InChI=1/C9H19N5O2/c1-6(15)14-7(8(16)12-2)4-3-5-13-9(10)11/h7H,3-5H2,1-2H3,(H,12,16)(H,14,15)(H4,10,11,13)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-69.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.292 g/mol  logS: -0.64273  SlogP: -3.3193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0961057  Sterimol/B1: 2.04479  Sterimol/B2: 3.3167  Sterimol/B3: 3.49278
  Sterimol/B4: 7.38879  Sterimol/L: 13.9937 
 
 Surface and Volume Properties
  Accessible surface: 468.18  Positive charged surface: 386.171  Negative charged surface: 82.0094  Volume: 229.25
  Hydrophobic surface: 264.866  Hydrophilic surface: 203.314
 
 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:


MMs03268929
PUBCHEM-ZINC05434449