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NCID-ZINC01666489

 MMsINC code: MMs02302695
Type: Ionized
Formula: C6H16N3O+
SMILES:   O=C(NN)C([NH3+])CC(C)C
InChI:   InChI=1/C6H15N3O/c1-4(2)3-5(7)6(10)9-8/h4-5H,3,7-8H2,1-2H3,(H,9,10)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=41.2276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.214 g/mol  logS: -1.07542  SlogP: -1.3671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175645  Sterimol/B1: 2.48989  Sterimol/B2: 2.55885  Sterimol/B3: 4.18128
  Sterimol/B4: 5.00777  Sterimol/L: 11.1277 
 
 Surface and Volume Properties
  Accessible surface: 360.096  Positive charged surface: 269.512  Negative charged surface: 90.5847  Volume: 158.625
  Hydrophobic surface: 140.108  Hydrophilic surface: 219.988
 
 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:


MMs02302694
NCID-ZINC01666489