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PUBCHEM-ZINC05856738

 MMsINC code: MMs03420064
Type: Ionized
Formula: C10H21N4O3+
SMILES:   O(C(=O)C(NC(=O)C)CCCNC(=[NH2+])N)CC
InChI:   InChI=1/C10H20N4O3/c1-3-17-9(16)8(14-7(2)15)5-4-6-13-10(11)12/h8H,3-6H2,1-2H3,(H,14,15)(H4,11,12,13)/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=-54.5632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.303 g/mol  logS: -1.20554  SlogP: -2.5022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709274  Sterimol/B1: 2.06322  Sterimol/B2: 3.08638  Sterimol/B3: 3.90133
  Sterimol/B4: 9.0941  Sterimol/L: 14.5184 
 
 Surface and Volume Properties
  Accessible surface: 527.607  Positive charged surface: 406.126  Negative charged surface: 121.481  Volume: 244.25
  Hydrophobic surface: 276.971  Hydrophilic surface: 250.636
 
 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:


MMs03420063
PUBCHEM-ZINC05856738