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NCID-ZINC04742516

 MMsINC code: MMs02399116
Type: Ionized
Formula: C6H19N3+2
SMILES:   [NH3+]C(CNCC([NH3+])C)C
InChI:   InChI=1/C6H17N3/c1-5(7)3-9-4-6(2)8/h5-6,9H,3-4,7-8H2,1-2H3/p+2/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=31.2841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.239 g/mol  logS: 0.65416  SlogP: -2.1632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0975567  Sterimol/B1: 2.44465  Sterimol/B2: 2.67742  Sterimol/B3: 3.23529
  Sterimol/B4: 3.86689  Sterimol/L: 12.1649 
 
 Surface and Volume Properties
  Accessible surface: 371.716  Positive charged surface: 331.653  Negative charged surface: 40.0634  Volume: 161.375
  Hydrophobic surface: 203.855  Hydrophilic surface: 167.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs02399114
NCID-ZINC04742516