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PUBCHEM-ZINC05852757

 MMsINC code: MMs03417777
Type: Ionized
Formula: C10H22N5O2+
SMILES:   O=C(NCC)C(NC(=O)C)CCCNC(=[NH2+])N
InChI:   InChI=1/C10H21N5O2/c1-3-13-9(17)8(15-7(2)16)5-4-6-14-10(11)12/h8H,3-6H2,1-2H3,(H,13,17)(H,15,16)(H4,11,12,14)/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-71.0688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.319 g/mol  logS: -0.96994  SlogP: -2.9292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0808901  Sterimol/B1: 2.83909  Sterimol/B2: 3.25649  Sterimol/B3: 3.53675
  Sterimol/B4: 6.64879  Sterimol/L: 15.119 
 
 Surface and Volume Properties
  Accessible surface: 498.413  Positive charged surface: 396.726  Negative charged surface: 101.687  Volume: 245.5
  Hydrophobic surface: 278.704  Hydrophilic surface: 219.709
 
 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:


MMs03417776
PUBCHEM-ZINC05852757