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SIAL-ZINC04507540

 MMsINC code: MMs03916197
Type: Ionized
Formula: C6H17N3O2+2
SMILES:   O=C(NO)C([NH3+])CCCC[NH3+]
InChI:   InChI=1/C6H15N3O2/c7-4-2-1-3-5(8)6(10)9-11/h5,11H,1-4,7-8H2,(H,9,10)/p+2/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=40.3584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.221 g/mol  logS: 0.38826  SlogP: -2.4855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648189  Sterimol/B1: 2.62374  Sterimol/B2: 3.11317  Sterimol/B3: 3.42815
  Sterimol/B4: 4.38749  Sterimol/L: 12.8422 
 
 Surface and Volume Properties
  Accessible surface: 387.786  Positive charged surface: 315.224  Negative charged surface: 72.5622  Volume: 166.875
  Hydrophobic surface: 132.514  Hydrophilic surface: 255.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs03916196
SIAL-ZINC04507540