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ACROSORGANICS-ZINC03581377

 MMsINC code: MMs00015014
Type: Ionized
Formula: C6H15N2O+
SMILES:   O=C(N)C([NH3+])CC(C)C
InChI:   InChI=1/C6H14N2O/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H2,8,9)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=15.2179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.199 g/mol  logS: -1.09549  SlogP: -0.8717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231492  Sterimol/B1: 2.55152  Sterimol/B2: 2.68913  Sterimol/B3: 4.18512
  Sterimol/B4: 4.47243  Sterimol/L: 10.0696 
 
 Surface and Volume Properties
  Accessible surface: 337.031  Positive charged surface: 257.701  Negative charged surface: 79.3305  Volume: 146.125
  Hydrophobic surface: 142.361  Hydrophilic surface: 194.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00015013
ACROSORGANICS-ZINC03581377