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PUBCHEM-ZINC05829052

 MMsINC code: MMs03404330
Type: Ionized
Formula: C9H20N5O3+
SMILES:   O=C(NC(CCCNC(=[NH2+])N)C(=O)[O-])CC[NH3+]
InChI:   InChI=1/C9H19N5O3/c10-4-3-7(15)14-6(8(16)17)2-1-5-13-9(11)12/h6H,1-5,10H2,(H,14,15)(H,16,17)(H4,11,12,13)/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-65.3121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.291 g/mol  logS: -0.26798  SlogP: -5.7033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988382  Sterimol/B1: 3.27368  Sterimol/B2: 3.5284  Sterimol/B3: 4.58771
  Sterimol/B4: 5.57349  Sterimol/L: 13.4243 
 
 Surface and Volume Properties
  Accessible surface: 475.833  Positive charged surface: 373.914  Negative charged surface: 101.919  Volume: 233.25
  Hydrophobic surface: 170.115  Hydrophilic surface: 305.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03404329
PUBCHEM-ZINC05829052