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PUBCHEM-ZINC02000408

 MMsINC code: MMs02842716
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)=11.2342 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: 0.109085  Sterimol/B1: 2.32881  Sterimol/B2: 3.00464  Sterimol/B3: 3.21029
  Sterimol/B4: 5.23273  Sterimol/L: 11.0958 
 
 Surface and Volume Properties
  Accessible surface: 351.138  Positive charged surface: 195.285  Negative charged surface: 39.3535  Volume: 155.25
  Hydrophobic surface: 196.462  Hydrophilic surface: 154.676
 
 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:


MMs02842715
PUBCHEM-ZINC02000408