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PUBCHEM-ZINC05160142

 MMsINC code: MMs03215889
Type: Ionized
Formula: C8H19N5O2+2
SMILES:   O=C(NC(=O)C)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C8H17N5O2/c1-5(14)13-7(15)6(9)3-2-4-12-8(10)11/h6H,2-4,9H2,1H3,(H4,10,11,12)(H,13,14,15)/p+2/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-41.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.273 g/mol  logS: -0.52444  SlogP: -4.2968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057504  Sterimol/B1: 2.21598  Sterimol/B2: 2.95073  Sterimol/B3: 3.31154
  Sterimol/B4: 6.13371  Sterimol/L: 15.4707 
 
 Surface and Volume Properties
  Accessible surface: 472.202  Positive charged surface: 370.018  Negative charged surface: 102.184  Volume: 214.125
  Hydrophobic surface: 180.176  Hydrophilic surface: 292.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:


MMs03215888
PUBCHEM-ZINC05160142