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PUBCHEM-ZINC02000407

 MMsINC code: MMs02842714
Type: Ionized
Formula: C7H15N2O+
SMILES:   O=C(N)CC1CCC1[NH2+]C
InChI:   InChI=1/C7H14N2O/c1-9-6-3-2-5(6)4-7(8)10/h5-6,9H,2-4H2,1H3,(H2,8,10)/p+1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=7.93139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.21 g/mol  logS: -0.12228  SlogP: -1.1664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112524  Sterimol/B1: 2.19621  Sterimol/B2: 2.68043  Sterimol/B3: 3.28208
  Sterimol/B4: 4.90059  Sterimol/L: 11.5334 
 
 Surface and Volume Properties
  Accessible surface: 356.983  Positive charged surface: 204.927  Negative charged surface: 41.0559  Volume: 154.75
  Hydrophobic surface: 194.777  Hydrophilic surface: 162.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02842713
PUBCHEM-ZINC02000407