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PUBCHEM-ZINC05850638

 MMsINC code: MMs03416534
Type: Ionized
Formula: C7H16N3O+
SMILES:   O=C1NCNC(C1)CCC[NH3+]
InChI:   InChI=1/C7H15N3O/c8-3-1-2-6-4-7(11)10-5-9-6/h6,9H,1-5,8H2,(H,10,11)/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-21.0406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.225 g/mol  logS: 0.66318  SlogP: -1.5559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0677973  Sterimol/B1: 2.27302  Sterimol/B2: 2.77731  Sterimol/B3: 2.83491
  Sterimol/B4: 5.22319  Sterimol/L: 12.3895 
 
 Surface and Volume Properties
  Accessible surface: 376.312  Positive charged surface: 321.274  Negative charged surface: 55.038  Volume: 165.375
  Hydrophobic surface: 184.883  Hydrophilic surface: 191.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03416533
PUBCHEM-ZINC05850638