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NCID-ZINC01575460

 MMsINC code: MMs02234286
Type: Ionized
Formula: C8H18N3O+
SMILES:   O=C(N)C1(N(C)C)CC[NH2+]CC1
InChI:   InChI=1/C8H17N3O/c1-11(2)8(7(9)12)3-5-10-6-4-8/h10H,3-6H2,1-2H3,(H2,9,12)/p+1

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Potential Energy
Epot(MMFF94)=21.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.252 g/mol  logS: -0.06192  SlogP: -1.8707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.400155  Sterimol/B1: 2.60824  Sterimol/B2: 3.46944  Sterimol/B3: 4.54274
  Sterimol/B4: 5.06137  Sterimol/L: 9.96688 
 
 Surface and Volume Properties
  Accessible surface: 364.653  Positive charged surface: 329.464  Negative charged surface: 35.1891  Volume: 182.25
  Hydrophobic surface: 231.558  Hydrophilic surface: 133.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02234285
NCID-ZINC01575460