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PUBCHEM-ZINC06260171

 MMsINC code: MMs03644774
Type: Ionized
Formula: C9H20N5O3+
SMILES:   O=C(NC(C(=O)[O-])C)C([NH3+])CCCNC(=[NH2+])N
InChI:   InChI=1/C9H19N5O3/c1-5(8(16)17)14-7(15)6(10)3-2-4-13-9(11)12/h5-6H,2-4,10H2,1H3,(H,14,15)(H,16,17)(H4,11,12,13)/p+1/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=-38.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.291 g/mol  logS: -0.71327  SlogP: -5.7049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758063  Sterimol/B1: 2.38445  Sterimol/B2: 4.10168  Sterimol/B3: 4.37846
  Sterimol/B4: 5.03729  Sterimol/L: 15.2592 
 
 Surface and Volume Properties
  Accessible surface: 497.729  Positive charged surface: 370.904  Negative charged surface: 126.825  Volume: 236.375
  Hydrophobic surface: 161.189  Hydrophilic surface: 336.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  Chiral centers: 2
 
 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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MMs03644773
PUBCHEM-ZINC06260171