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PUBCHEM-ZINC06691910

 MMsINC code: MMs03839468
Type: Ionized
Formula: C7H16N2+2
SMILES:   [NH3+]C1C2CC([NH3+])C(C1)C2
InChI:   InChI=1/C7H14N2/c8-6-2-4-1-5(6)3-7(4)9/h4-7H,1-3,8-9H2/p+2/t4-,5-,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=54.0422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.219 g/mol  logS: 0.01987  SlogP: -1.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.461307  Sterimol/B1: 2.11955  Sterimol/B2: 3.77318  Sterimol/B3: 3.77325
  Sterimol/B4: 5.06222  Sterimol/L: 8.15547 
 
 Surface and Volume Properties
  Accessible surface: 316.836  Positive charged surface: 285.823  Negative charged surface: 31.0136  Volume: 142.25
  Hydrophobic surface: 190.359  Hydrophilic surface: 126.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 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:


MMs03839467
PUBCHEM-ZINC06691910