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IBS-ZINC04777045

 MMsINC code: MMs01892667
Type: Ionized
Formula: C6H14N3O+
SMILES:   O1CCCC1CNC(=[NH2+])N
InChI:   InChI=1/C6H13N3O/c7-6(8)9-4-5-2-1-3-10-5/h5H,1-4H2,(H4,7,8,9)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-54.2141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.198 g/mol  logS: -0.58171  SlogP: -2.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881636  Sterimol/B1: 2.41595  Sterimol/B2: 3.28306  Sterimol/B3: 3.56184
  Sterimol/B4: 4.01609  Sterimol/L: 11.2381 
 
 Surface and Volume Properties
  Accessible surface: 350.009  Positive charged surface: 302.289  Negative charged surface: 47.7199  Volume: 147.375
  Hydrophobic surface: 194.446  Hydrophilic surface: 155.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs01892666
IBS-ZINC04777045