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PUBCHEM-ZINC06360423

 MMsINC code: MMs03686138
Type: Ionized
Formula: C7H16N3O2+
SMILES:   O=C([O-])C([NH3+])CCCCC(=[NH2+])N
InChI:   InChI=1/C7H15N3O2/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4,8H2,(H3,9,10)(H,11,12)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=2.45652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.224 g/mol  logS: -0.45596  SlogP: -3.9765  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0756951  Sterimol/B1: 2.72388  Sterimol/B2: 2.90826  Sterimol/B3: 3.30003
  Sterimol/B4: 4.25381  Sterimol/L: 12.9963 
 
 Surface and Volume Properties
  Accessible surface: 397.127  Positive charged surface: 301.837  Negative charged surface: 95.2903  Volume: 174
  Hydrophobic surface: 128.92  Hydrophilic surface: 268.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs03686137
PUBCHEM-ZINC06360423